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

C16H22O3 — CID 15283187

IUPAC(3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
SMILESC[C@]12CC=C3CC4(CC[C@H]3[C@@H]1CCC2=O)OCCO4
InChIInChI=1S/C16H22O3/c1-15-6-4-11-10-16(18-8-9-19-16)7-5-12(11)13(15)2-3-14(15)17/h4,12-13H,2-3,5-10H2,1H3/t12-,13+,15+/m1/s1
InChIKeyNGDVRVUVIKGNJU-IPYPFGDCSA-N
MW262.35 g/mol
LogP2.85
Rot. Bonds

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

(3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one (PubChem CID 15283187) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one.

Molecular Properties

Compound Name(3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
PubChem CID15283187
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
SMILESC[C@]12CC=C3CC4(CC[C@H]3[C@@H]1CCC2=O)OCCO4
InChIInChI=1S/C16H22O3/c1-15-6-4-11-10-16(18-8-9-19-16)7-5-12(11)13(15)2-3-14(15)17/h4,12-13H,2-3,5-10H2,1H3/t12-,13+,15+/m1/s1
InChIKeyNGDVRVUVIKGNJU-IPYPFGDCSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.85
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 (3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
The IUPAC name of (3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one (CID 15283187) is (3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one.
What is the SMILES notation for (3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
The canonical SMILES for (3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one is C[C@]12CC=C3CC4(CC[C@H]3[C@@H]1CCC2=O)OCCO4.
What is the InChIKey of (3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
The InChIKey is NGDVRVUVIKGNJU-IPYPFGDCSA-N. The full InChI is InChI=1S/C16H22O3/c1-15-6-4-11-10-16(18-8-9-19-16)7-5-12(11)13(15)2-3-14(15)17/h4,12-13H,2-3,5-10H2,1H3/t12-,13+,15+/m1/s1.
What are the key properties of (3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
(3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one is sourced from PubChem (CID 15283187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).