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

C29H24O3 — CID 98561178

IUPAC(1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one
SMILESO=C1C=C[C@]2(CCCO2)[C@H]2[C@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H24O3/c30-24-16-18-27(17-9-19-31-27)26-25(24)28(20-10-3-1-4-11-20)22-14-7-8-15-23(22)29(26,32-28)21-12-5-2-6-13-21/h1-8,10-16,18,25-26H,9,17,19H2/t25-,26+,27+,28-,29-/m0/s1
InChIKeySCVCWQMPDVCEGD-ZKZHHWRMSA-N
MW420.51 g/mol
LogP5.14
Rot. Bonds2

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

(1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one (PubChem CID 98561178) has the molecular formula C29H24O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one
PubChem CID98561178
Molecular FormulaC29H24O3
Molecular Weight420.51 g/mol
Exact Mass420.17
IUPAC Name(1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one
SMILESO=C1C=C[C@]2(CCCO2)[C@H]2[C@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H24O3/c30-24-16-18-27(17-9-19-31-27)26-25(24)28(20-10-3-1-4-11-20)22-14-7-8-15-23(22)29(26,32-28)21-12-5-2-6-13-21/h1-8,10-16,18,25-26H,9,17,19H2/t25-,26+,27+,28-,29-/m0/s1
InChIKeySCVCWQMPDVCEGD-ZKZHHWRMSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one?
The IUPAC name of (1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one (CID 98561178) is (1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one.
What is the SMILES notation for (1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one?
The canonical SMILES for (1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one is O=C1C=C[C@]2(CCCO2)[C@H]2[C@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21.
What is the InChIKey of (1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one?
The InChIKey is SCVCWQMPDVCEGD-ZKZHHWRMSA-N. The full InChI is InChI=1S/C29H24O3/c30-24-16-18-27(17-9-19-31-27)26-25(24)28(20-10-3-1-4-11-20)22-14-7-8-15-23(22)29(26,32-28)21-12-5-2-6-13-21/h1-8,10-16,18,25-26H,9,17,19H2/t25-,26+,27+,28-,29-/m0/s1.
What are the key properties of (1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one?
(1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one has a molecular weight of 420.51 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8S)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxolane]-3-one is sourced from PubChem (CID 98561178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).