[2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane

C27H27OPS — CID 101093004

IUPAC[2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccccc2[C@H]2O[C@H]3C[C@H]4CC[C@]3(CS2)C4)cc1
InChIInChI=1S/C27H27OPS/c1-3-9-21(10-4-1)29(22-11-5-2-6-12-22)24-14-8-7-13-23(24)26-28-25-17-20-15-16-27(25,18-20)19-30-26/h1-14,20,25-26H,15-19H2/t20-,25+,26+,27-/m1/s1
InChIKeyQWVKBFPOHCMSBI-BQRPEJFJSA-N
MW430.55 g/mol
LogP5.77
Rot. Bonds4

About [2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane

[2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane (PubChem CID 101093004) has the molecular formula C27H27OPS and a molecular weight of 430.55 g/mol. Its IUPAC name is [2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
PubChem CID101093004
Molecular FormulaC27H27OPS
Molecular Weight430.55 g/mol
Exact Mass430.15
IUPAC Name[2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccccc2[C@H]2O[C@H]3C[C@H]4CC[C@]3(CS2)C4)cc1
InChIInChI=1S/C27H27OPS/c1-3-9-21(10-4-1)29(22-11-5-2-6-12-22)24-14-8-7-13-23(24)26-28-25-17-20-15-16-27(25,18-20)19-30-26/h1-14,20,25-26H,15-19H2/t20-,25+,26+,27-/m1/s1
InChIKeyQWVKBFPOHCMSBI-BQRPEJFJSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
The IUPAC name of [2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane (CID 101093004) is [2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane is c1ccc(P(c2ccccc2)c2ccccc2[C@H]2O[C@H]3C[C@H]4CC[C@]3(CS2)C4)cc1.
What is the InChIKey of [2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
The InChIKey is QWVKBFPOHCMSBI-BQRPEJFJSA-N. The full InChI is InChI=1S/C27H27OPS/c1-3-9-21(10-4-1)29(22-11-5-2-6-12-22)24-14-8-7-13-23(24)26-28-25-17-20-15-16-27(25,18-20)19-30-26/h1-14,20,25-26H,15-19H2/t20-,25+,26+,27-/m1/s1.
What are the key properties of [2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
[2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane has a molecular weight of 430.55 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,4S,6S,8S)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 101093004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).