(1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one

C20H28O3 — CID 135025108

IUPAC(1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one
SMILESCC1=C2C(=O)C[C@H]3CC4C[C@]3(CCC43OCCO3)[C@@]2(C)CCC1
InChIInChI=1S/C20H28O3/c1-13-4-3-5-18(2)17(13)16(21)11-14-10-15-12-19(14,18)6-7-20(15)22-8-9-23-20/h14-15H,3-12H2,1-2H3/t14-,15?,18+,19+/m1/s1
InChIKeyCOKRMFQIAJSUSP-WWSNYEOCSA-N
MW316.44 g/mol
LogP4.02
Rot. Bonds

About (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one

(1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one (PubChem CID 135025108) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one.

Molecular Properties

Compound Name(1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one
PubChem CID135025108
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one
SMILESCC1=C2C(=O)C[C@H]3CC4C[C@]3(CCC43OCCO3)[C@@]2(C)CCC1
InChIInChI=1S/C20H28O3/c1-13-4-3-5-18(2)17(13)16(21)11-14-10-15-12-19(14,18)6-7-20(15)22-8-9-23-20/h14-15H,3-12H2,1-2H3/t14-,15?,18+,19+/m1/s1
InChIKeyCOKRMFQIAJSUSP-WWSNYEOCSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one with MolForge

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Related Compounds

10,13-Dimethyl-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2h)-one
CID 567207
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 44263706
3,3-Ethylenedioxyandrost-5-en-17-one
CID 10758834
(13S)-13-Ethyl-11-methylene-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one
CID 169440323
(3beta,3Abeta,7beta)-(+/-)-6,6-ethylenedioxy-3,8,8-trimethyl-2,3,3a,4,5,6,7,8-octahydro-3a,7-methanoazulen-2-one
CID 11277018
(8'R,9'S,10'R,13'S,14'S)-6',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 68086706
(8R,9S,10R,13S,14S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 68172945
(5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one
CID 70563851
(8R,9S,10R,13S,14S)-6-fluoro-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 89508229
6-Fluoro-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 123543372
(7R,8R,9S,13S,14S)-7,13-Dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 15661074
Spiro[androst-5-en-3,2'-(1,3)-dioxolane]-17-one
CID 19578985

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one?
The IUPAC name of (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one (CID 135025108) is (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one.
What is the SMILES notation for (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one?
The canonical SMILES for (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one is CC1=C2C(=O)C[C@H]3CC4C[C@]3(CCC43OCCO3)[C@@]2(C)CCC1.
What is the InChIKey of (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one?
The InChIKey is COKRMFQIAJSUSP-WWSNYEOCSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-4-3-5-18(2)17(13)16(21)11-14-10-15-12-19(14,18)6-7-20(15)22-8-9-23-20/h14-15H,3-12H2,1-2H3/t14-,15?,18+,19+/m1/s1.
What are the key properties of (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one?
(1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one has a molecular weight of 316.44 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one is sourced from PubChem (CID 135025108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).