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

C38H34O2 — CID 10962404

IUPAC(1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]
SMILESc1ccc(C2=C(c3ccccc3)C3(O[C@@]45CCCC[C@@H]4CC[C@@H]3O5)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C38H34O2/c1-5-15-27(16-6-1)33-34(28-17-7-2-8-18-28)36(30-21-11-4-12-22-30)38(35(33)29-19-9-3-10-20-29)32-25-24-31-23-13-14-26-37(31,39-32)40-38/h1-12,15-22,31-32H,13-14,23-26H2/t31-,32+,37+/m1/s1
InChIKeyARWHXVSMATXNEU-PRMRKMRISA-N
MW522.69 g/mol
LogP9.06
Rot. Bonds4

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

(1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene] (PubChem CID 10962404) has the molecular formula C38H34O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is (1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene].

Molecular Properties

Compound Name(1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]
PubChem CID10962404
Molecular FormulaC38H34O2
Molecular Weight522.69 g/mol
Exact Mass522.26
IUPAC Name(1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]
SMILESc1ccc(C2=C(c3ccccc3)C3(O[C@@]45CCCC[C@@H]4CC[C@@H]3O5)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C38H34O2/c1-5-15-27(16-6-1)33-34(28-17-7-2-8-18-28)36(30-21-11-4-12-22-30)38(35(33)29-19-9-3-10-20-29)32-25-24-31-23-13-14-26-37(31,39-32)40-38/h1-12,15-22,31-32H,13-14,23-26H2/t31-,32+,37+/m1/s1
InChIKeyARWHXVSMATXNEU-PRMRKMRISA-N
XLogP9.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 11093612
(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1R,2S)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 11365883
(2R,3R,4S,5R,6R)-2-(((3S,5S,7S)-adamantan-1-yl)oxy)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-pyran
CID 101098144
(5R,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane
CID 135022803
(2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135030345
(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane
CID 135042341
(3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane
CID 138983352
(2R,3S,4R,5S,6S)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 139202951
(1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane
CID 71725838
(1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 101069372
(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
(4R,5R)-4,5-bis[(1R)-1-methoxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 10747546

Frequently Asked Questions

What is the IUPAC name of (1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]?
The IUPAC name of (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) is (1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene].
What is the SMILES notation for (1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]?
The canonical SMILES for (1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene] is c1ccc(C2=C(c3ccccc3)C3(O[C@@]45CCCC[C@@H]4CC[C@@H]3O5)C(c3ccccc3)=C2c2ccccc2)cc1.
What is the InChIKey of (1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]?
The InChIKey is ARWHXVSMATXNEU-PRMRKMRISA-N. The full InChI is InChI=1S/C38H34O2/c1-5-15-27(16-6-1)33-34(28-17-7-2-8-18-28)36(30-21-11-4-12-22-30)38(35(33)29-19-9-3-10-20-29)32-25-24-31-23-13-14-26-37(31,39-32)40-38/h1-12,15-22,31-32H,13-14,23-26H2/t31-,32+,37+/m1/s1.
What are the key properties of (1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]?
(1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene] has a molecular weight of 522.69 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene] is sourced from PubChem (CID 10962404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).