(5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one

C18H24O3 — CID 162415918

IUPAC(5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
SMILESC=C1CC[C@H](C(=C)C)[C@H]2[C@@H](OCC)OC3=C(C(=O)CC3)[C@H]12
InChIInChI=1S/C18H24O3/c1-5-20-18-16-12(10(2)3)7-6-11(4)15(16)17-13(19)8-9-14(17)21-18/h12,15-16,18H,2,4-9H2,1,3H3/t12-,15-,16-,18+/m1/s1
InChIKeyPNPRAQZMTIFEKZ-YMCQQKJTSA-N
MW288.39 g/mol
LogP3.77
Rot. Bonds3

About (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one

(5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one (PubChem CID 162415918) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one.

Molecular Properties

Compound Name(5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
PubChem CID162415918
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
SMILESC=C1CC[C@H](C(=C)C)[C@H]2[C@@H](OCC)OC3=C(C(=O)CC3)[C@H]12
InChIInChI=1S/C18H24O3/c1-5-20-18-16-12(10(2)3)7-6-11(4)15(16)17-13(19)8-9-14(17)21-18/h12,15-16,18H,2,4-9H2,1,3H3/t12-,15-,16-,18+/m1/s1
InChIKeyPNPRAQZMTIFEKZ-YMCQQKJTSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one with MolForge

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Related Compounds

4a-Ethoxy-3,6,7,9,9a,10-hexahydrocyclopenta[b]cyclopenta[5,6]pyrano[3,2-e]pyran-1,8(2H,4aH)-dione
CID 360973
5-Ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene
CID 163232776
2-[2-(Diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one
CID 170070078
(5S,5aR,6S,9aS)-5-ethoxy-9,9-dimethyl-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
CID 170070098
2-ethoxy-4-ethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one
CID 170742889
(1R,3aR,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one
CID 11311258
(1S,3aR,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one
CID 11334198
(1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one
CID 101235848
[(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate
CID 102396268
5-Ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
CID 163232777

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one?
The IUPAC name of (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one (CID 162415918) is (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one.
What is the SMILES notation for (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one?
The canonical SMILES for (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one is C=C1CC[C@H](C(=C)C)[C@H]2[C@@H](OCC)OC3=C(C(=O)CC3)[C@H]12.
What is the InChIKey of (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one?
The InChIKey is PNPRAQZMTIFEKZ-YMCQQKJTSA-N. The full InChI is InChI=1S/C18H24O3/c1-5-20-18-16-12(10(2)3)7-6-11(4)15(16)17-13(19)8-9-14(17)21-18/h12,15-16,18H,2,4-9H2,1,3H3/t12-,15-,16-,18+/m1/s1.
What are the key properties of (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one?
(5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one has a molecular weight of 288.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR,6S,9aS)-5-ethoxy-9-methylidene-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one is sourced from PubChem (CID 162415918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).