[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane

C23H27O2PS — CID 102047202

IUPAC[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)[C@H](P(c1ccccc1)c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C23H27O2PS/c1-22(2)17-13-14-23(22)16-27(24)21(25-20(23)15-17)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3/t17-,20-,21+,23-,27?/m1/s1
InChIKeyGRDWKZYVTCTSSQ-VRRWMFERSA-N
MW398.51 g/mol
LogP4.38
Rot. Bonds3

About [(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane

[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane (PubChem CID 102047202) has the molecular formula C23H27O2PS and a molecular weight of 398.51 g/mol. Its IUPAC name is [(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane
PubChem CID102047202
Molecular FormulaC23H27O2PS
Molecular Weight398.51 g/mol
Exact Mass398.15
IUPAC Name[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)[C@H](P(c1ccccc1)c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C23H27O2PS/c1-22(2)17-13-14-23(22)16-27(24)21(25-20(23)15-17)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3/t17-,20-,21+,23-,27?/m1/s1
InChIKeyGRDWKZYVTCTSSQ-VRRWMFERSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde
CID 10713426
diphenyl-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phosphane
CID 46184297
[2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
CID 101128144
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-selenoniatricyclo[5.2.1.01,5]decane
CID 10699038
(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 10939038
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575
(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
CID 100915102
4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 85316647
(1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide
CID 10503690
diphenyl-[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]phosphane
CID 46184537
(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 10897120
2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid
CID 44630217

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane?
The IUPAC name of [(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane (CID 102047202) is [(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane.
What is the SMILES notation for [(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane?
The canonical SMILES for [(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane is CC1(C)[C@@H]2CC[C@]13CS(=O)[C@H](P(c1ccccc1)c1ccccc1)O[C@@H]3C2.
What is the InChIKey of [(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane?
The InChIKey is GRDWKZYVTCTSSQ-VRRWMFERSA-N. The full InChI is InChI=1S/C23H27O2PS/c1-22(2)17-13-14-23(22)16-27(24)21(25-20(23)15-17)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3/t17-,20-,21+,23-,27?/m1/s1.
What are the key properties of [(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane?
[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane has a molecular weight of 398.51 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane is sourced from PubChem (CID 102047202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).