(2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one

C27H20O3 — CID 117070988

IUPAC(2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one
SMILESO=C1C=C[C@@]2(CO2)[C@@H]2[C@H]1C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H20O3/c28-22-15-16-25(17-29-25)24-23(22)26(18-9-3-1-4-10-18)20-13-7-8-14-21(20)27(24,30-26)19-11-5-2-6-12-19/h1-16,23-24H,17H2/t23-,24-,25+,26?,27?/m0/s1
InChIKeyYZPLLVYCVKFPKP-RVMAVILXSA-N
MW392.45 g/mol
LogP4.36
Rot. Bonds2

About (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one

(2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one (PubChem CID 117070988) has the molecular formula C27H20O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one.

Molecular Properties

Compound Name(2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one
PubChem CID117070988
Molecular FormulaC27H20O3
Molecular Weight392.45 g/mol
Exact Mass392.14
IUPAC Name(2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one
SMILESO=C1C=C[C@@]2(CO2)[C@@H]2[C@H]1C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H20O3/c28-22-15-16-25(17-29-25)24-23(22)26(18-9-3-1-4-10-18)20-13-7-8-14-21(20)27(24,30-26)19-11-5-2-6-12-19/h1-16,23-24H,17H2/t23-,24-,25+,26?,27?/m0/s1
InChIKeyYZPLLVYCVKFPKP-RVMAVILXSA-N
XLogP4.36
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one?
The IUPAC name of (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one (CID 117070988) is (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one.
What is the SMILES notation for (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one?
The canonical SMILES for (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one is O=C1C=C[C@@]2(CO2)[C@@H]2[C@H]1C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21.
What is the InChIKey of (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one?
The InChIKey is YZPLLVYCVKFPKP-RVMAVILXSA-N. The full InChI is InChI=1S/C27H20O3/c28-22-15-16-25(17-29-25)24-23(22)26(18-9-3-1-4-10-18)20-13-7-8-14-21(20)27(24,30-26)19-11-5-2-6-12-19/h1-16,23-24H,17H2/t23-,24-,25+,26?,27?/m0/s1.
What are the key properties of (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one?
(2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one has a molecular weight of 392.45 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one is sourced from PubChem (CID 117070988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).