(1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol

C33H46O6 — CID 70680159

IUPAC—
SMILESCC(C)(C)c1ccc([C@]2(O)C[C@@]3(C)[C@@H](CCC34OCCO4)[C@@H]3C[C@H]4O[C@]45CC4(CC[C@]5(C)[C@H]32)OCCO4)cc1
InChIInChI=1S/C33H46O6/c1-27(2,3)21-6-8-22(9-7-21)31(34)19-29(5)24(10-11-33(29)37-16-17-38-33)23-18-25-32(39-25)20-30(35-14-15-36-30)13-12-28(32,4)26(23)31/h6-9,23-26,34H,10-20H2,1-5H3/t23-,24-,25+,26-,28+,29-,31+,32+/m0/s1
InChIKeyFQUZXVYBZYZZRH-ACDWKXPRSA-N
MW538.73 g/mol
LogP5.44
Rot. Bonds1

About (1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol

(1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol (PubChem CID 70680159) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol.

Molecular Properties

Compound Name(1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol
PubChem CID70680159
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Name—
SMILESCC(C)(C)c1ccc([C@]2(O)C[C@@]3(C)[C@@H](CCC34OCCO4)[C@@H]3C[C@H]4O[C@]45CC4(CC[C@]5(C)[C@H]32)OCCO4)cc1
InChIInChI=1S/C33H46O6/c1-27(2,3)21-6-8-22(9-7-21)31(34)19-29(5)24(10-11-33(29)37-16-17-38-33)23-18-25-32(39-25)20-30(35-14-15-36-30)13-12-28(32,4)26(23)31/h6-9,23-26,34H,10-20H2,1-5H3/t23-,24-,25+,26-,28+,29-,31+,32+/m0/s1
InChIKeyFQUZXVYBZYZZRH-ACDWKXPRSA-N
XLogP5.44
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol with MolForge

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Related Compounds

Blazeispirol X
CID 15885638
(1R,3'R,4'S,7S,14S,15R,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol
CID 154496263
(1R,3'R,4'S,7S,14R,15R,16S,17R)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol
CID 162899806
(1'S,2'R,10'S,11'S,15'S,17'S)-2',15'-Dimethyl-17'-phenyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol
CID 11385787
(1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-2',16'-Dimethyl-18'-phenyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol
CID 70679393
(1'S,2'R,7'R,9'S,11'S,12'S,16'S,18'S)-2',16'-dimethyl-18'-phenyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol
CID 70679419
(1'S,2'R,7'R,9'S,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol
CID 70680115
(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
(5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71236777
(5'R,8'S,11'R,13'S,14'S,17'R)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-[(E)-3,3,3-trifluoroprop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71236808
(5'R,8'S,11'R,13'S,14'S,17'R)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(2,3,3-trifluoroprop-2-enyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71236914
(5'R,11'R,13'S,17'R)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-[(E)-3,3,3-trifluoroprop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71241625

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol?
The IUPAC name of (1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol (CID 70680159) is not available.
What is the SMILES notation for (1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol?
The canonical SMILES for (1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol is CC(C)(C)c1ccc([C@]2(O)C[C@@]3(C)[C@@H](CCC34OCCO4)[C@@H]3C[C@H]4O[C@]45CC4(CC[C@]5(C)[C@H]32)OCCO4)cc1.
What is the InChIKey of (1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol?
The InChIKey is FQUZXVYBZYZZRH-ACDWKXPRSA-N. The full InChI is InChI=1S/C33H46O6/c1-27(2,3)21-6-8-22(9-7-21)31(34)19-29(5)24(10-11-33(29)37-16-17-38-33)23-18-25-32(39-25)20-30(35-14-15-36-30)13-12-28(32,4)26(23)31/h6-9,23-26,34H,10-20H2,1-5H3/t23-,24-,25+,26-,28+,29-,31+,32+/m0/s1.
What are the key properties of (1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol?
(1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol has a molecular weight of 538.73 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol is sourced from PubChem (CID 70680159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).