[2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane

C29H31OPS — CID 101056756

IUPAC[2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
SMILESCC1(C)C[C@H]2C[C@H]3O[C@@H](c4ccccc4P(c4ccccc4)c4ccccc4)SC[C@]31C2
InChIInChI=1S/C29H31OPS/c1-28(2)18-21-17-26-29(28,19-21)20-32-27(30-26)24-15-9-10-16-25(24)31(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,26-27H,17-20H2,1-2H3/t21-,26-,27-,29-/m1/s1
InChIKeyMELVVXOJOKRZES-FUTODVMNSA-N
MW458.61 g/mol
LogP6.40
Rot. Bonds4

About [2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane

[2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane (PubChem CID 101056756) has the molecular formula C29H31OPS and a molecular weight of 458.61 g/mol. Its IUPAC name is [2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
PubChem CID101056756
Molecular FormulaC29H31OPS
Molecular Weight458.61 g/mol
Exact Mass458.18
IUPAC Name[2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
SMILESCC1(C)C[C@H]2C[C@H]3O[C@@H](c4ccccc4P(c4ccccc4)c4ccccc4)SC[C@]31C2
InChIInChI=1S/C29H31OPS/c1-28(2)18-21-17-26-29(28,19-21)20-32-27(30-26)24-15-9-10-16-25(24)31(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,26-27H,17-20H2,1-2H3/t21-,26-,27-,29-/m1/s1
InChIKeyMELVVXOJOKRZES-FUTODVMNSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.40
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,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
The IUPAC name of [2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane (CID 101056756) is [2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane is CC1(C)C[C@H]2C[C@H]3O[C@@H](c4ccccc4P(c4ccccc4)c4ccccc4)SC[C@]31C2.
What is the InChIKey of [2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
The InChIKey is MELVVXOJOKRZES-FUTODVMNSA-N. The full InChI is InChI=1S/C29H31OPS/c1-28(2)18-21-17-26-29(28,19-21)20-32-27(30-26)24-15-9-10-16-25(24)31(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,26-27H,17-20H2,1-2H3/t21-,26-,27-,29-/m1/s1.
What are the key properties of [2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
[2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane has a molecular weight of 458.61 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,4R,6R,8R)-10,10-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 101056756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).