(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

C29H38O6 — CID 70679419

IUPAC—
SMILESC[C@]12C[C@@](O)(c3ccccc3)[C@H]3[C@@H](C[C@@H]4O[C@@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CCC21OCCO1
InChIInChI=1S/C29H38O6/c1-24-10-11-26(31-12-13-32-26)18-28(24)22(35-28)16-20-21-8-9-29(33-14-15-34-29)25(21,2)17-27(30,23(20)24)19-6-4-3-5-7-19/h3-7,20-23,30H,8-18H2,1-2H3/t20-,21-,22-,23-,24+,25-,27+,28-/m0/s1
InChIKeyIRJHPHFFPHMHIX-PYEWTQAYSA-N
MW482.62 g/mol
LogP4.14
Rot. Bonds1

About (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

(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 (PubChem CID 70679419) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol.

Molecular Properties

Compound Name(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
PubChem CID70679419
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name—
SMILESC[C@]12C[C@@](O)(c3ccccc3)[C@H]3[C@@H](C[C@@H]4O[C@@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CCC21OCCO1
InChIInChI=1S/C29H38O6/c1-24-10-11-26(31-12-13-32-26)18-28(24)22(35-28)16-20-21-8-9-29(33-14-15-34-29)25(21,2)17-27(30,23(20)24)19-6-4-3-5-7-19/h3-7,20-23,30H,8-18H2,1-2H3/t20-,21-,22-,23-,24+,25-,27+,28-/m0/s1
InChIKeyIRJHPHFFPHMHIX-PYEWTQAYSA-N
XLogP4.14
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.14
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)-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 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)-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
(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
(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
(5'R,11'R,13'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 71241695

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)-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?
The IUPAC name of (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) 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)-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?
The canonical SMILES for (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 is C[C@]12C[C@@](O)(c3ccccc3)[C@H]3[C@@H](C[C@@H]4O[C@@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CCC21OCCO1.
What is the InChIKey of (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?
The InChIKey is IRJHPHFFPHMHIX-PYEWTQAYSA-N. The full InChI is InChI=1S/C29H38O6/c1-24-10-11-26(31-12-13-32-26)18-28(24)22(35-28)16-20-21-8-9-29(33-14-15-34-29)25(21,2)17-27(30,23(20)24)19-6-4-3-5-7-19/h3-7,20-23,30H,8-18H2,1-2H3/t20-,21-,22-,23-,24+,25-,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.62 g/mol, XLogP of 4.14, 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)-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 is sourced from PubChem (CID 70679419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).