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

C18H26O2 — CID 57066601

IUPAC(3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]
SMILESCC=C1CC[C@H]2[C@@H]3CCC4(CC3=CC[C@]12C)OCCO4
InChIInChI=1S/C18H26O2/c1-3-14-4-5-16-15-7-9-18(19-10-11-20-18)12-13(15)6-8-17(14,16)2/h3,6,15-16H,4-5,7-12H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeyNCBIGABEHYEPIW-IXDOHACOSA-N
MW274.40 g/mol
LogP4.22
Rot. Bonds

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

(3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane] (PubChem CID 57066601) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane].

Molecular Properties

Compound Name(3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]
PubChem CID57066601
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]
SMILESCC=C1CC[C@H]2[C@@H]3CCC4(CC3=CC[C@]12C)OCCO4
InChIInChI=1S/C18H26O2/c1-3-14-4-5-16-15-7-9-18(19-10-11-20-18)12-13(15)6-8-17(14,16)2/h3,6,15-16H,4-5,7-12H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeyNCBIGABEHYEPIW-IXDOHACOSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3Z,3aS,7aS)-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a-methylspiro[1,2,4,5,7,7a-hexahydroindene-6,2'-1,3-dioxolane]
CID 44448335
1,3-Dioxolane, 2,4-dimethyl-2-[2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethyl]-
CID 109421
3,3-Ethylenedioxycholest-5-ene
CID 193377
(13'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 60139994
Pregn-5-ene-3,20-dione, cyclic 3,20-bis(1,2-ethanediyl acetal)
CID 12135032
(7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 134881573
4a'-Methyl-3',4',4a',5',6',7'-hexahydro-1'h-spiro[1,3-dioxolane-2,2'-naphthalene]
CID 270622
8-[(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 16038727
(3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol
CID 18635394
(8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 66931679
CID 5237962
CID 5237962
(7S,8S,9S,10R,13R,14S,17R)-7,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 101944529

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]?
The IUPAC name of (3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane] (CID 57066601) is (3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane].
What is the SMILES notation for (3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]?
The canonical SMILES for (3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane] is CC=C1CC[C@H]2[C@@H]3CCC4(CC3=CC[C@]12C)OCCO4.
What is the InChIKey of (3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]?
The InChIKey is NCBIGABEHYEPIW-IXDOHACOSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-14-4-5-16-15-7-9-18(19-10-11-20-18)12-13(15)6-8-17(14,16)2/h3,6,15-16H,4-5,7-12H2,1-2H3/t15-,16+,17-/m1/s1.
What are the key properties of (3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]?
(3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane] has a molecular weight of 274.40 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS,9bS)-3-ethylidene-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane] is sourced from PubChem (CID 57066601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).