(1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one

C20H30O3 — CID 51003024

IUPAC(1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one
SMILESCC1=CC2(OCCO2)C2C(=O)C[C@]3(C)CC[C@H](C(C)C)[C@@H]3C2C1
InChIInChI=1S/C20H30O3/c1-12(2)14-5-6-19(4)11-16(21)18-15(17(14)19)9-13(3)10-20(18)22-7-8-23-20/h10,12,14-15,17-18H,5-9,11H2,1-4H3/t14-,15?,17-,18?,19+/m1/s1
InChIKeyYMDRUBPYNMVOKJ-FQEDSBPFSA-N
MW318.46 g/mol
LogP3.97
Rot. Bonds1

About (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one

(1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one (PubChem CID 51003024) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one.

Molecular Properties

Compound Name(1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one
PubChem CID51003024
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one
SMILESCC1=CC2(OCCO2)C2C(=O)C[C@]3(C)CC[C@H](C(C)C)[C@@H]3C2C1
InChIInChI=1S/C20H30O3/c1-12(2)14-5-6-19(4)11-16(21)18-15(17(14)19)9-13(3)10-20(18)22-7-8-23-20/h10,12,14-15,17-18H,5-9,11H2,1-4H3/t14-,15?,17-,18?,19+/m1/s1
InChIKeyYMDRUBPYNMVOKJ-FQEDSBPFSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-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
(9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5S)-5-(2-methylprop-1-enyl)oxolan-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 53319674
(9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)oxolan-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 53326248
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3,3-Ethylenedioxyandrost-5-en-17-one
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3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone
CID 824547
(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
CID 2825497
CID 2825497
(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
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CID 68087171

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one?
The IUPAC name of (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one (CID 51003024) is (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one.
What is the SMILES notation for (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one?
The canonical SMILES for (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one is CC1=CC2(OCCO2)C2C(=O)C[C@]3(C)CC[C@H](C(C)C)[C@@H]3C2C1.
What is the InChIKey of (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one?
The InChIKey is YMDRUBPYNMVOKJ-FQEDSBPFSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)14-5-6-19(4)11-16(21)18-15(17(14)19)9-13(3)10-20(18)22-7-8-23-20/h10,12,14-15,17-18H,5-9,11H2,1-4H3/t14-,15?,17-,18?,19+/m1/s1.
What are the key properties of (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one?
(1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one has a molecular weight of 318.46 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9bR)-3a,8-dimethyl-1-propan-2-ylspiro[1,2,3,4,5a,9,9a,9b-octahydrocyclopenta[a]naphthalene-6,2'-1,3-dioxolane]-5-one is sourced from PubChem (CID 51003024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).