(1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C32H35O3P — CID 10791470

IUPAC(1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCC(C)(C)[C@H]1[P@@](OC2CCCCC2)[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C32H35O3P/c1-30(2,3)29-31(23-15-7-4-8-16-23)28(33)26-21-13-14-22-27(26)32(35-31,24-17-9-5-10-18-24)36(29)34-25-19-11-6-12-20-25/h4-5,7-10,13-18,21-22,25,29H,6,11-12,19-20H2,1-3H3/t29-,31+,32+,36-/m1/s1
InChIKeyZJPVDFPIIKENNK-DLNVXIGSSA-N
MW498.60 g/mol
LogP8.17
Rot. Bonds4

About (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 10791470) has the molecular formula C32H35O3P and a molecular weight of 498.60 g/mol. Its IUPAC name is (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID10791470
Molecular FormulaC32H35O3P
Molecular Weight498.60 g/mol
Exact Mass498.23
IUPAC Name(1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCC(C)(C)[C@H]1[P@@](OC2CCCCC2)[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C32H35O3P/c1-30(2,3)29-31(23-15-7-4-8-16-23)28(33)26-21-13-14-22-27(26)32(35-31,24-17-9-5-10-18-24)36(29)34-25-19-11-6-12-20-25/h4-5,7-10,13-18,21-22,25,29H,6,11-12,19-20H2,1-3H3/t29-,31+,32+,36-/m1/s1
InChIKeyZJPVDFPIIKENNK-DLNVXIGSSA-N
XLogP8.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 10766306
(1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 10499461
(1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one
CID 102224583
(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 102275933
(4bR,5aS,9aR,10aS)-4b,10a-dihydroxy-5,10-dimethoxy-5a,6,7,8,9,9a-hexahydroindeno[1,2-b]quinoxalin-11-one
CID 7263915
(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
CID 101105707
(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 59885970
3-cyclohexyl-3-phenyl-2H-isoindol-1-one
CID 134952980
9-cyclopentyl-9-phenylfluorene
CID 59853281
(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane
CID 158370028
(1S,9S,10R)-10-tert-butyl-1,9-diphenyl-12-sulfanylidene-13-oxa-11-thia-12λ5-phosphatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 102008224
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 10791470) is (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CC(C)(C)[C@H]1[P@@](OC2CCCCC2)[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)C(=O)c1ccccc12.
What is the InChIKey of (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is ZJPVDFPIIKENNK-DLNVXIGSSA-N. The full InChI is InChI=1S/C32H35O3P/c1-30(2,3)29-31(23-15-7-4-8-16-23)28(33)26-21-13-14-22-27(26)32(35-31,24-17-9-5-10-18-24)36(29)34-25-19-11-6-12-20-25/h4-5,7-10,13-18,21-22,25,29H,6,11-12,19-20H2,1-3H3/t29-,31+,32+,36-/m1/s1.
What are the key properties of (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 498.60 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,11R)-10-tert-butyl-11-cyclohexyloxy-1,9-diphenyl-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 10791470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).