(3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one

C17H24O3 — CID 54294064

IUPAC(3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
SMILESCC1C2=CC[C@@]3(C)C(=O)CCC3C2CCC12OCCO2
InChIInChI=1S/C17H24O3/c1-11-12-5-7-16(2)14(3-4-15(16)18)13(12)6-8-17(11)19-9-10-20-17/h5,11,13-14H,3-4,6-10H2,1-2H3/t11?,13?,14?,16-/m1/s1
InChIKeyRZNUARVBSPCESK-IDJFZPIFSA-N
MW276.38 g/mol
LogP3.09
Rot. Bonds

About (3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one

(3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one (PubChem CID 54294064) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one.

Molecular Properties

Compound Name(3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
PubChem CID54294064
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
SMILESCC1C2=CC[C@@]3(C)C(=O)CCC3C2CCC12OCCO2
InChIInChI=1S/C17H24O3/c1-11-12-5-7-16(2)14(3-4-15(16)18)13(12)6-8-17(11)19-9-10-20-17/h5,11,13-14H,3-4,6-10H2,1-2H3/t11?,13?,14?,16-/m1/s1
InChIKeyRZNUARVBSPCESK-IDJFZPIFSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
The IUPAC name of (3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one (CID 54294064) is (3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one.
What is the SMILES notation for (3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
The canonical SMILES for (3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one is CC1C2=CC[C@@]3(C)C(=O)CCC3C2CCC12OCCO2.
What is the InChIKey of (3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
The InChIKey is RZNUARVBSPCESK-IDJFZPIFSA-N. The full InChI is InChI=1S/C17H24O3/c1-11-12-5-7-16(2)14(3-4-15(16)18)13(12)6-8-17(11)19-9-10-20-17/h5,11,13-14H,3-4,6-10H2,1-2H3/t11?,13?,14?,16-/m1/s1.
What are the key properties of (3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
(3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one has a molecular weight of 276.38 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3a,6-dimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one is sourced from PubChem (CID 54294064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).