(1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one

C20H28O3 — CID 10358408

IUPAC(1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)C=C3[C@H](C=CCCC34OCCO4)[C@H]12
InChIInChI=1S/C20H28O3/c1-13(2)14-7-9-19(3)17(21)12-16-15(18(14)19)6-4-5-8-20(16)22-10-11-23-20/h4,6,12-15,18H,5,7-11H2,1-3H3/t14-,15+,18+,19-/m1/s1
InChIKeyQEKQRSAHYPLFIP-LVFSCSRESA-N
MW316.44 g/mol
LogP3.89
Rot. Bonds1

About (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one

(1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one (PubChem CID 10358408) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one.

Molecular Properties

Compound Name(1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
PubChem CID10358408
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)C=C3[C@H](C=CCCC34OCCO4)[C@H]12
InChIInChI=1S/C20H28O3/c1-13(2)14-7-9-19(3)17(21)12-16-15(18(14)19)6-4-5-8-20(16)22-10-11-23-20/h4,6,12-15,18H,5,7-11H2,1-3H3/t14-,15+,18+,19-/m1/s1
InChIKeyQEKQRSAHYPLFIP-LVFSCSRESA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one with MolForge

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Related Compounds

(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one
CID 11032749
(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
2-[(1'S,5'R)-6'-methylidenespiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]oct-2-ene]-1'-yl]acetaldehyde
CID 132491294
(2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one
CID 134960747
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
CID 135045465
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one
CID 154720141
3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one
CID 71813619
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
CID 162844429
13-Methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 13769378
(8S,14S)-13-ethylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 53991937

Frequently Asked Questions

What is the IUPAC name of (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
The IUPAC name of (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one (CID 10358408) is (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one.
What is the SMILES notation for (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
The canonical SMILES for (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one is CC(C)[C@H]1CC[C@]2(C)C(=O)C=C3[C@H](C=CCCC34OCCO4)[C@H]12.
What is the InChIKey of (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
The InChIKey is QEKQRSAHYPLFIP-LVFSCSRESA-N. The full InChI is InChI=1S/C20H28O3/c1-13(2)14-7-9-19(3)17(21)12-16-15(18(14)19)6-4-5-8-20(16)22-10-11-23-20/h4,6,12-15,18H,5,7-11H2,1-3H3/t14-,15+,18+,19-/m1/s1.
What are the key properties of (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
(1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one has a molecular weight of 316.44 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one is sourced from PubChem (CID 10358408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).