(1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol

C8H13O8P — CID 23271411

IUPAC(1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol
SMILESC[C@@H]1O[C@H]2O[C@@H]3COP(=O)(O)O[C@@H]3[C@H](O)[C@H]2O1
InChIInChI=1S/C8H13O8P/c1-3-13-7-5(9)6-4(15-8(7)14-3)2-12-17(10,11)16-6/h3-9H,2H2,1H3,(H,10,11)/t3-,4+,5-,6-,7+,8-/m0/s1
InChIKeyHUHXUQOKSGWPHJ-LXTFHKNLSA-N
MW268.16 g/mol
LogP-0.65
Rot. Bonds

About (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol

(1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol (PubChem CID 23271411) has the molecular formula C8H13O8P and a molecular weight of 268.16 g/mol. Its IUPAC name is (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol.

Molecular Properties

Compound Name(1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol
PubChem CID23271411
Molecular FormulaC8H13O8P
Molecular Weight268.16 g/mol
Exact Mass268.03
IUPAC Name(1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol
SMILESC[C@@H]1O[C@H]2O[C@@H]3COP(=O)(O)O[C@@H]3[C@H](O)[C@H]2O1
InChIInChI=1S/C8H13O8P/c1-3-13-7-5(9)6-4(15-8(7)14-3)2-12-17(10,11)16-6/h3-9H,2H2,1H3,(H,10,11)/t3-,4+,5-,6-,7+,8-/m0/s1
InChIKeyHUHXUQOKSGWPHJ-LXTFHKNLSA-N
XLogP-0.65
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol with MolForge

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Related Compounds

(4aR,6S)-2-hydroxy-2-oxo-6-propan-2-yl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 154987852
(1S,6S,8S,9R,10R,11R,16S,18S,19R,20R,21R,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol
CID 24939688
(1S,6R,8S,9R,10R,11S,16R,18S,19R,20R,21S,26R,28S,29R,30R,31S,36R,38S,39R,40R)-3,13,23,33-tetrahydroxy-3,13,23,33-tetraoxo-8,18,28,38-tetraphenoxy-2,4,7,12,14,17,22,24,27,32,34,37-dodecaoxa-3λ5,13λ5,23λ5,33λ5-tetraphosphapentacyclo[34.4.0.06,11.016,21.026,31]tetracontane-9,10,19,20,29,30,39,40-octol
CID 11535492
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 170264987
(4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 91666332
5-amino-3-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)imidazole-4-carboxamide
CID 171320718
6-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 584565
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-(2,3,4,5-13C4)furano[3,2-d](4,5,6-13C3)[1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 171381580
1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane
CID 122164789
2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 135961744
2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136606592

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol?
The IUPAC name of (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol (CID 23271411) is (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol.
What is the SMILES notation for (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol?
The canonical SMILES for (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol is C[C@@H]1O[C@H]2O[C@@H]3COP(=O)(O)O[C@@H]3[C@H](O)[C@H]2O1.
What is the InChIKey of (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol?
The InChIKey is HUHXUQOKSGWPHJ-LXTFHKNLSA-N. The full InChI is InChI=1S/C8H13O8P/c1-3-13-7-5(9)6-4(15-8(7)14-3)2-12-17(10,11)16-6/h3-9H,2H2,1H3,(H,10,11)/t3-,4+,5-,6-,7+,8-/m0/s1.
What are the key properties of (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol?
(1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol has a molecular weight of 268.16 g/mol, XLogP of -0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,7R,8R,9R)-11-hydroxy-5-methyl-11-oxo-2,4,6,10,12-pentaoxa-11λ5-phosphatricyclo[7.4.0.03,7]tridecan-8-ol is sourced from PubChem (CID 23271411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).