(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one

C22H34O3 — CID 91895340

IUPAC(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CC(OCC)OC1=O
InChIInChI=1S/C22H34O3/c1-6-24-19-14-16(20(23)25-19)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-19H,2,6-8,10-14H2,1,3-5H3/b16-9+/t17-,18-,19?,22+/m0/s1
InChIKeyHUJJMXMBEMUVOX-SQOKDOERSA-N
MW346.51 g/mol
LogP5.41
Rot. Bonds4

About (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one

(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one (PubChem CID 91895340) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one
PubChem CID91895340
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CC(OCC)OC1=O
InChIInChI=1S/C22H34O3/c1-6-24-19-14-16(20(23)25-19)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-19H,2,6-8,10-14H2,1,3-5H3/b16-9+/t17-,18-,19?,22+/m0/s1
InChIKeyHUJJMXMBEMUVOX-SQOKDOERSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one with MolForge

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Related Compounds

Coronarin D
CID 52947373
12-Deacetoxyscalarin 19-Acetate
CID 3012493
[(1R,5aS,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10827493
coronarin G
CID 56951315
[(4Z)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]-5-acetyloxyoxolan-2-yl] acetate
CID 76312403
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 10881199
[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
CID 11443149
Coronarin D Methyl Ether
CID 52944913
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethylidene]-5-hydroxy-tetrahydrofuran-2-one
CID 71595339
Methoxycoronarin D
CID 102004387
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolane-2,5-dione
CID 155542679
(E)-labda-8(17),12-dien-15(16)-olide
CID 11472168

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one?
The IUPAC name of (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one (CID 91895340) is (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one.
What is the SMILES notation for (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one?
The canonical SMILES for (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CC(OCC)OC1=O.
What is the InChIKey of (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one?
The InChIKey is HUJJMXMBEMUVOX-SQOKDOERSA-N. The full InChI is InChI=1S/C22H34O3/c1-6-24-19-14-16(20(23)25-19)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-19H,2,6-8,10-14H2,1,3-5H3/b16-9+/t17-,18-,19?,22+/m0/s1.
What are the key properties of (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one?
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one has a molecular weight of 346.51 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one is sourced from PubChem (CID 91895340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).