(1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one

C37H30O3 — CID 11135120

IUPAC(1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one
SMILESC[C@]12CCC[C@@]13O[C@@H](C2=O)C1(O3)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C37H30O3/c1-35-23-14-24-36(35)39-34(33(35)38)37(40-36)31(27-19-10-4-11-20-27)29(25-15-6-2-7-16-25)30(26-17-8-3-9-18-26)32(37)28-21-12-5-13-22-28/h2-13,15-22,34H,14,23-24H2,1H3/t34-,35+,36-/m0/s1
InChIKeyUYVIHJGXBJAPPK-PDHQKIGBSA-N
MW522.64 g/mol
LogP7.85
Rot. Bonds4

About (1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one

(1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one (PubChem CID 11135120) has the molecular formula C37H30O3 and a molecular weight of 522.64 g/mol. Its IUPAC name is (1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one.

Molecular Properties

Compound Name(1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one
PubChem CID11135120
Molecular FormulaC37H30O3
Molecular Weight522.64 g/mol
Exact Mass522.22
IUPAC Name(1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one
SMILESC[C@]12CCC[C@@]13O[C@@H](C2=O)C1(O3)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C37H30O3/c1-35-23-14-24-36(35)39-34(33(35)38)37(40-36)31(27-19-10-4-11-20-27)29(25-15-6-2-7-16-25)30(26-17-8-3-9-18-26)32(37)28-21-12-5-13-22-28/h2-13,15-22,34H,14,23-24H2,1H3/t34-,35+,36-/m0/s1
InChIKeyUYVIHJGXBJAPPK-PDHQKIGBSA-N
XLogP7.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one?
The IUPAC name of (1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one (CID 11135120) is (1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one.
What is the SMILES notation for (1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one?
The canonical SMILES for (1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one is C[C@]12CCC[C@@]13O[C@@H](C2=O)C1(O3)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of (1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one?
The InChIKey is UYVIHJGXBJAPPK-PDHQKIGBSA-N. The full InChI is InChI=1S/C37H30O3/c1-35-23-14-24-36(35)39-34(33(35)38)37(40-36)31(27-19-10-4-11-20-27)29(25-15-6-2-7-16-25)30(26-17-8-3-9-18-26)32(37)28-21-12-5-13-22-28/h2-13,15-22,34H,14,23-24H2,1H3/t34-,35+,36-/m0/s1.
What are the key properties of (1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one?
(1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one has a molecular weight of 522.64 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-5-methyl-1',2',3',4'-tetraphenylspiro[9,10-dioxatricyclo[5.2.1.01,5]decane-8,5'-cyclopenta-1,3-diene]-6-one is sourced from PubChem (CID 11135120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).