(1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol

C21H34O2P2 — CID 121286710

IUPAC(1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol
SMILESC[C@@H]1C=C2C[C@](C)(O)C=C2[C@]2(C)[C@@H]([C@@H]1OPP)[C@H]1[C@@H](C[C@H]2C)C1(C)C
InChIInChI=1S/C21H34O2P2/c1-11-7-13-9-20(5,22)10-15(13)21(6)12(2)8-14-16(19(14,3)4)17(21)18(11)23-25-24/h7,10-12,14,16-18,22,25H,8-9,24H2,1-6H3/t11-,12-,14-,16-,17-,18-,20+,21-/m1/s1
InChIKeyVXSFLBVZZGGCFH-JIXUEZLJSA-N
MW380.45 g/mol
LogP5.35
Rot. Bonds2

About (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol

(1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol (PubChem CID 121286710) has the molecular formula C21H34O2P2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol.

Molecular Properties

Compound Name(1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol
PubChem CID121286710
Molecular FormulaC21H34O2P2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol
SMILESC[C@@H]1C=C2C[C@](C)(O)C=C2[C@]2(C)[C@@H]([C@@H]1OPP)[C@H]1[C@@H](C[C@H]2C)C1(C)C
InChIInChI=1S/C21H34O2P2/c1-11-7-13-9-20(5,22)10-15(13)21(6)12(2)8-14-16(19(14,3)4)17(21)18(11)23-25-24/h7,10-12,14,16-18,22,25H,8-9,24H2,1-6H3/t11-,12-,14-,16-,17-,18-,20+,21-/m1/s1
InChIKeyVXSFLBVZZGGCFH-JIXUEZLJSA-N
XLogP5.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol?
The IUPAC name of (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol (CID 121286710) is (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol.
What is the SMILES notation for (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol?
The canonical SMILES for (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol is C[C@@H]1C=C2C[C@](C)(O)C=C2[C@]2(C)[C@@H]([C@@H]1OPP)[C@H]1[C@@H](C[C@H]2C)C1(C)C.
What is the InChIKey of (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol?
The InChIKey is VXSFLBVZZGGCFH-JIXUEZLJSA-N. The full InChI is InChI=1S/C21H34O2P2/c1-11-7-13-9-20(5,22)10-15(13)21(6)12(2)8-14-16(19(14,3)4)17(21)18(11)23-25-24/h7,10-12,14,16-18,22,25H,8-9,24H2,1-6H3/t11-,12-,14-,16-,17-,18-,20+,21-/m1/s1.
What are the key properties of (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol?
(1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol has a molecular weight of 380.45 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,9R,10S,11R,13R,15R)-9-(diphosphanyloxy)-1,4,8,12,12,15-hexamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-2,6-dien-4-ol is sourced from PubChem (CID 121286710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).