(1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one

C38H32O3 — CID 101210096

IUPAC(1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one
SMILESO=C1C[C@H]2CCCC[C@@]23O[C@@H]1C1(O3)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C38H32O3/c39-31-25-30-23-13-14-24-37(30)40-36(31)38(41-37)34(28-19-9-3-10-20-28)32(26-15-5-1-6-16-26)33(27-17-7-2-8-18-27)35(38)29-21-11-4-12-22-29/h1-12,15-22,30,36H,13-14,23-25H2/t30-,36+,37+/m1/s1
InChIKeyAOXGZQFNRHKYQF-DWGJTKHESA-N
MW536.67 g/mol
LogP8.24
Rot. Bonds4

About (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one

(1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one (PubChem CID 101210096) has the molecular formula C38H32O3 and a molecular weight of 536.67 g/mol. Its IUPAC name is (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one.

Molecular Properties

Compound Name(1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one
PubChem CID101210096
Molecular FormulaC38H32O3
Molecular Weight536.67 g/mol
Exact Mass536.24
IUPAC Name(1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one
SMILESO=C1C[C@H]2CCCC[C@@]23O[C@@H]1C1(O3)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C38H32O3/c39-31-25-30-23-13-14-24-37(30)40-36(31)38(41-37)34(28-19-9-3-10-20-28)32(26-15-5-1-6-16-26)33(27-17-7-2-8-18-27)35(38)29-21-11-4-12-22-29/h1-12,15-22,30,36H,13-14,23-25H2/t30-,36+,37+/m1/s1
InChIKeyAOXGZQFNRHKYQF-DWGJTKHESA-N
XLogP8.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one with MolForge

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Related Compounds

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CID 91056083
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CID 135011099
2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 135011101
(1'S,3E,4R,6'S,9'R)-3-benzylidenespiro[1,2-dihydronaphthalene-4,10'-11,12-dioxatricyclo[7.2.1.01,6]dodecane]-8'-one
CID 139090335
(1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one
CID 10918251
(1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one
CID 11049786
(1R,6R,9R,10S)-10-phenyl-11,12-dioxatricyclo[7.2.1.01,6]dodecan-8-one
CID 11097242
(1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]
CID 10962404
(2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one
CID 11006500
(1'S,3E,6'R,9'R)-3-benzylidenespiro[1,2-dihydronaphthalene-4,10'-11,12-dioxatricyclo[7.2.1.01,6]dodecane]-8'-one
CID 11257681
(1S,2'E,6R,6'E,8R,9S)-2'-benzylidene-6-methyl-6'-[(4-methylphenyl)methylidene]spiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one
CID 16107050
(1R,2'E,5R,5'E)-5-phenyl-2',5'-bis[(E)-3-phenylprop-2-enylidene]spiro[6,8-dioxabicyclo[3.2.1]octane-7,1'-cyclopentane]-2-one
CID 16107068

Frequently Asked Questions

What is the IUPAC name of (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one?
The IUPAC name of (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one (CID 101210096) is (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one.
What is the SMILES notation for (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one?
The canonical SMILES for (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one is O=C1C[C@H]2CCCC[C@@]23O[C@@H]1C1(O3)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one?
The InChIKey is AOXGZQFNRHKYQF-DWGJTKHESA-N. The full InChI is InChI=1S/C38H32O3/c39-31-25-30-23-13-14-24-37(30)40-36(31)38(41-37)34(28-19-9-3-10-20-28)32(26-15-5-1-6-16-26)33(27-17-7-2-8-18-27)35(38)29-21-11-4-12-22-29/h1-12,15-22,30,36H,13-14,23-25H2/t30-,36+,37+/m1/s1.
What are the key properties of (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one?
(1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one has a molecular weight of 536.67 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one is sourced from PubChem (CID 101210096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).