(1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol

C33H46O5 — CID 70680145

IUPAC—
SMILESCC(C)(C)c1ccc([C@]2(O)C[C@@]3(C)[C@@H](CCC34OCCO4)[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]32)OCCO5)cc1
InChIInChI=1S/C33H46O5/c1-28(2,3)22-6-8-23(9-7-22)32(34)21-30(5)26(12-13-33(30)37-18-19-38-33)25-11-10-24-20-31(35-16-17-36-31)15-14-29(24,4)27(25)32/h6-10,25-27,34H,11-21H2,1-5H3/t25-,26-,27-,29-,30-,32+/m0/s1
InChIKeyWAXAIMXTTIGUMF-ZHPCYZDRSA-N
MW522.73 g/mol
LogP6.23
Rot. Bonds1

About (1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol

(1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol (PubChem CID 70680145) has the molecular formula C33H46O5 and a molecular weight of 522.73 g/mol.

Molecular Properties

Compound Name(1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol
PubChem CID70680145
Molecular FormulaC33H46O5
Molecular Weight522.73 g/mol
Exact Mass522.33
IUPAC Name—
SMILESCC(C)(C)c1ccc([C@]2(O)C[C@@]3(C)[C@@H](CCC34OCCO4)[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]32)OCCO5)cc1
InChIInChI=1S/C33H46O5/c1-28(2,3)22-6-8-23(9-7-22)32(34)21-30(5)26(12-13-33(30)37-18-19-38-33)25-11-10-24-20-31(35-16-17-36-31)15-14-29(24,4)27(25)32/h6-10,25-27,34H,11-21H2,1-5H3/t25-,26-,27-,29-,30-,32+/m0/s1
InChIKeyWAXAIMXTTIGUMF-ZHPCYZDRSA-N
XLogP6.23
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol?
The IUPAC name of (1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol (CID 70680145) is not available.
What is the SMILES notation for (1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol?
The canonical SMILES for (1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol is CC(C)(C)c1ccc([C@]2(O)C[C@@]3(C)[C@@H](CCC34OCCO4)[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]32)OCCO5)cc1.
What is the InChIKey of (1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol?
The InChIKey is WAXAIMXTTIGUMF-ZHPCYZDRSA-N. The full InChI is InChI=1S/C33H46O5/c1-28(2,3)22-6-8-23(9-7-22)32(34)21-30(5)26(12-13-33(30)37-18-19-38-33)25-11-10-24-20-31(35-16-17-36-31)15-14-29(24,4)27(25)32/h6-10,25-27,34H,11-21H2,1-5H3/t25-,26-,27-,29-,30-,32+/m0/s1.
What are the key properties of (1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol?
(1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol has a molecular weight of 522.73 g/mol, XLogP of 6.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol is sourced from PubChem (CID 70680145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).