(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

C33H46O6 — CID 70680115

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-GAVKSUJOSA-N
MW538.73 g/mol
LogP5.44
Rot. Bonds1

About (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

(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 (PubChem CID 70680115) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol.

Molecular Properties

Compound Name(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
PubChem CID70680115
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-GAVKSUJOSA-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'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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is not available.
What is the SMILES notation for (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?
The canonical SMILES for (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 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'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?
The InChIKey is FQUZXVYBZYZZRH-GAVKSUJOSA-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'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?
(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 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'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 is sourced from PubChem (CID 70680115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).