(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

C26H23O2PS2 — CID 102008224

IUPAC(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
SMILESCC(C)(C)[C@]12SP1(=S)C1(c3ccccc3)O[C@@]2(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C26H23O2PS2/c1-23(2,3)26-24(18-12-6-4-7-13-18)22(27)20-16-10-11-17-21(20)25(28-24,29(26,30)31-26)19-14-8-5-9-15-19/h4-17H,1-3H3/t24-,25?,26+,29?/m0/s1
InChIKeyIZISAHRCUZGPRQ-GQSIUWKSSA-N
MW462.58 g/mol
LogP6.89
Rot. Bonds2

About (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

(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 (PubChem CID 102008224) has the molecular formula C26H23O2PS2 and a molecular weight of 462.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102008224
Molecular FormulaC26H23O2PS2
Molecular Weight462.58 g/mol
Exact Mass462.09
IUPAC Name(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
SMILESCC(C)(C)[C@]12SP1(=S)C1(c3ccccc3)O[C@@]2(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C26H23O2PS2/c1-23(2,3)26-24(18-12-6-4-7-13-18)22(27)20-16-10-11-17-21(20)25(28-24,29(26,30)31-26)19-14-8-5-9-15-19/h4-17H,1-3H3/t24-,25?,26+,29?/m0/s1
InChIKeyIZISAHRCUZGPRQ-GQSIUWKSSA-N
XLogP6.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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(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,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 98533218
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CID 10791470
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CID 10499461
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CID 98556781

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@]12SP1(=S)C1(c3ccccc3)O[C@@]2(c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is IZISAHRCUZGPRQ-GQSIUWKSSA-N. The full InChI is InChI=1S/C26H23O2PS2/c1-23(2,3)26-24(18-12-6-4-7-13-18)22(27)20-16-10-11-17-21(20)25(28-24,29(26,30)31-26)19-14-8-5-9-15-19/h4-17H,1-3H3/t24-,25?,26+,29?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.58 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102008224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).