[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane

C37H35OPS — CID 10995290

IUPAC[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane
SMILESCC1(C)[C@@H]2CC[C@]13CS[C@H](c1ccccc1P(c1cccc4ccccc14)c1cccc4ccccc14)O[C@@H]3C2
InChIInChI=1S/C37H35OPS/c1-36(2)27-21-22-37(36)24-40-35(38-34(37)23-27)30-17-7-8-18-33(30)39(31-19-9-13-25-11-3-5-15-28(25)31)32-20-10-14-26-12-4-6-16-29(26)32/h3-20,27,34-35H,21-24H2,1-2H3/t27-,34-,35-,37-/m1/s1
InChIKeyLPODSPDVANSOGM-LXRASGKSSA-N
MW558.73 g/mol
LogP8.71
Rot. Bonds4

About [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane

[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane (PubChem CID 10995290) has the molecular formula C37H35OPS and a molecular weight of 558.73 g/mol. Its IUPAC name is [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane.

Molecular Properties

Compound Name[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane
PubChem CID10995290
Molecular FormulaC37H35OPS
Molecular Weight558.73 g/mol
Exact Mass558.21
IUPAC Name[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane
SMILESCC1(C)[C@@H]2CC[C@]13CS[C@H](c1ccccc1P(c1cccc4ccccc14)c1cccc4ccccc14)O[C@@H]3C2
InChIInChI=1S/C37H35OPS/c1-36(2)27-21-22-37(36)24-40-35(38-34(37)23-27)30-17-7-8-18-33(30)39(31-19-9-13-25-11-3-5-15-28(25)31)32-20-10-14-26-12-4-6-16-29(26)32/h3-20,27,34-35H,21-24H2,1-2H3/t27-,34-,35-,37-/m1/s1
InChIKeyLPODSPDVANSOGM-LXRASGKSSA-N
XLogP8.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane?
The IUPAC name of [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane (CID 10995290) is [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane.
What is the SMILES notation for [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane?
The canonical SMILES for [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane is CC1(C)[C@@H]2CC[C@]13CS[C@H](c1ccccc1P(c1cccc4ccccc14)c1cccc4ccccc14)O[C@@H]3C2.
What is the InChIKey of [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane?
The InChIKey is LPODSPDVANSOGM-LXRASGKSSA-N. The full InChI is InChI=1S/C37H35OPS/c1-36(2)27-21-22-37(36)24-40-35(38-34(37)23-27)30-17-7-8-18-33(30)39(31-19-9-13-25-11-3-5-15-28(25)31)32-20-10-14-26-12-4-6-16-29(26)32/h3-20,27,34-35H,21-24H2,1-2H3/t27-,34-,35-,37-/m1/s1.
What are the key properties of [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane?
[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane has a molecular weight of 558.73 g/mol, XLogP of 8.71, 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)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-dinaphthalen-1-ylphosphane is sourced from PubChem (CID 10995290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).