(1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one

C19H28O3 — CID 10017925

IUPAC(1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one
SMILESCC(C)[C@H]1CC[C@@H]2C(=O)C[C@H]3[C@H](C=CCCC34OCCO4)[C@@H]21
InChIInChI=1S/C19H28O3/c1-12(2)13-6-7-15-17(20)11-16-14(18(13)15)5-3-4-8-19(16)21-9-10-22-19/h3,5,12-16,18H,4,6-11H2,1-2H3/t13-,14+,15-,16+,18+/m1/s1
InChIKeyFFGOHVJWNNZIDZ-OCABDXPQSA-N
MW304.43 g/mol
LogP3.58
Rot. Bonds1

About (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one

(1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one (PubChem CID 10017925) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one.

Molecular Properties

Compound Name(1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one
PubChem CID10017925
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one
SMILESCC(C)[C@H]1CC[C@@H]2C(=O)C[C@H]3[C@H](C=CCCC34OCCO4)[C@@H]21
InChIInChI=1S/C19H28O3/c1-12(2)13-6-7-15-17(20)11-16-14(18(13)15)5-3-4-8-19(16)21-9-10-22-19/h3,5,12-16,18H,4,6-11H2,1-2H3/t13-,14+,15-,16+,18+/m1/s1
InChIKeyFFGOHVJWNNZIDZ-OCABDXPQSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one with MolForge

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Related Compounds

(3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one
CID 10263367
(1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one
CID 10088265
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11252354
(1'R,4'R,7'R,10'S)-5,5-dimethylspiro[1,3-dioxane-2,5'-tricyclo[5.2.1.04,10]decane]-2'-one
CID 10586778
(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163034278
7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
CID 559651
(3'aR,9'bS)-spiro[1,3-dioxolane-2,3'-2,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene]-5'-one
CID 14909433
(7S,8R)-7,8-di(propan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 121421967
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575
8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one
CID 13300880
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 11389748
(3aS,4S,6aR)-4-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10419568

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one?
The IUPAC name of (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one (CID 10017925) is (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one.
What is the SMILES notation for (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one?
The canonical SMILES for (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one is CC(C)[C@H]1CC[C@@H]2C(=O)C[C@H]3[C@H](C=CCCC34OCCO4)[C@@H]21.
What is the InChIKey of (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one?
The InChIKey is FFGOHVJWNNZIDZ-OCABDXPQSA-N. The full InChI is InChI=1S/C19H28O3/c1-12(2)13-6-7-15-17(20)11-16-14(18(13)15)5-3-4-8-19(16)21-9-10-22-19/h3,5,12-16,18H,4,6-11H2,1-2H3/t13-,14+,15-,16+,18+/m1/s1.
What are the key properties of (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one?
(1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one has a molecular weight of 304.43 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one is sourced from PubChem (CID 10017925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).