3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol
C30H55O40P5 — CID 158327815
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol
SMILESO=P1(O)OC2C(O)C(O)C(O)C(O)C2O1.O=P1(O)OC2C(O)C(O)C(O)C(O)C2OP(=O)(O)OC2C(O)C(O)C(O)C(O)C2O1.O=P1(O)OC2C(O)C(O)C(O)C(O1)C2O.O=P1(O)OC2C(O)C(O)C(O1)C(O)C2O
InChIInChI=1S/C12H22O16P2.3C6H11O8P/c13-1-2(14)6(18)10-9(5(1)17)25-29(21,22)27-11-7(19)3(15)4(16)8(20)12(11)28-30(23,24)26-10;7-1-2(8)6-4(10)3(9)5(1)13-15(11,12)14-6;7-1-2(8)5-4(10)6(3(1)9)14-15(11,12)13-5;7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-20H,(H,21,22)(H,23,24);3*1-10H,(H,11,12)
InChIKeyGPPYSIMBFGLXOH-UHFFFAOYSA-N
MW1210.60 g/mol
LogP-13.36
Rot. Bonds
About 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol
3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol (PubChem CID 158327815) has the molecular formula C30H55O40P5 and a molecular weight of 1210.60 g/mol. Its IUPAC name is 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol.
Molecular Properties
| Compound Name | 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol |
|---|---|
| PubChem CID | 158327815 |
| Molecular Formula | C30H55O40P5 |
| Molecular Weight | 1210.60 g/mol |
| Exact Mass | 1210.10 |
| IUPAC Name | 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol |
| SMILES | O=P1(O)OC2C(O)C(O)C(O)C(O)C2O1.O=P1(O)OC2C(O)C(O)C(O)C(O)C2OP(=O)(O)OC2C(O)C(O)C(O)C(O)C2O1.O=P1(O)OC2C(O)C(O)C(O)C(O1)C2O.O=P1(O)OC2C(O)C(O)C(O1)C(O)C2O |
| InChI | InChI=1S/C12H22O16P2.3C6H11O8P/c13-1-2(14)6(18)10-9(5(1)17)25-29(21,22)27-11-7(19)3(15)4(16)8(20)12(11)28-30(23,24)26-10;7-1-2(8)6-4(10)3(9)5(1)13-15(11,12)14-6;7-1-2(8)5-4(10)6(3(1)9)14-15(11,12)13-5;7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-20H,(H,21,22)(H,23,24);3*1-10H,(H,11,12) |
| InChIKey | GPPYSIMBFGLXOH-UHFFFAOYSA-N |
| XLogP | -13.36 |
| TPSA | 683.40 Ų |
| H-Bond Donors | 25 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | |
| Heavy Atoms | 75 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1210.60 |
| LogP ≤ 5 | -13.36 |
| H-Bond Donors ≤ 5 | 25 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol?
The IUPAC name of 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol (CID 158327815) is 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol.
What is the SMILES notation for 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol?
The canonical SMILES for 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol is O=P1(O)OC2C(O)C(O)C(O)C(O)C2O1.O=P1(O)OC2C(O)C(O)C(O)C(O)C2OP(=O)(O)OC2C(O)C(O)C(O)C(O)C2O1.O=P1(O)OC2C(O)C(O)C(O)C(O1)C2O.O=P1(O)OC2C(O)C(O)C(O1)C(O)C2O.
What is the InChIKey of 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol?
The InChIKey is GPPYSIMBFGLXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O16P2.3C6H11O8P/c13-1-2(14)6(18)10-9(5(1)17)25-29(21,22)27-11-7(19)3(15)4(16)8(20)12(11)28-30(23,24)26-10;7-1-2(8)6-4(10)3(9)5(1)13-15(11,12)14-6;7-1-2(8)5-4(10)6(3(1)9)14-15(11,12)13-5;7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-20H,(H,21,22)(H,23,24);3*1-10H,(H,11,12).
What are the key properties of 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol?
3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol has a molecular weight of 1210.60 g/mol, XLogP of -13.36, 0 rotatable bonds, 25 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.4.0.05,10]octadecane-6,7,8,9,15,16,17,18-octol;2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.2.2]nonane-6,7,8,9-tetrol;3-hydroxy-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,7,8,9-tetrol is sourced from PubChem (CID 158327815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158327815 — identifiers, structure, computed properties (public domain)
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