(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

C19H28O3 — CID 170070098

IUPAC(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
SMILESC=C(C)[C@H]1CCC(C)(C)[C@H]2C3=C(CCC3=O)O[C@H](OCC)[C@H]12
InChIInChI=1S/C19H28O3/c1-6-21-18-15-12(11(2)3)9-10-19(4,5)17(15)16-13(20)7-8-14(16)22-18/h12,15,17-18H,2,6-10H2,1,3-5H3/t12-,15-,17-,18+/m1/s1
InChIKeyCRBFRLHXRGWHTO-QVDUIBETSA-N
MW304.43 g/mol
LogP4.24
Rot. Bonds3

About (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

(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 (PubChem CID 170070098) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170070098
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(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
SMILESC=C(C)[C@H]1CCC(C)(C)[C@H]2C3=C(CCC3=O)O[C@H](OCC)[C@H]12
InChIInChI=1S/C19H28O3/c1-6-21-18-15-12(11(2)3)9-10-19(4,5)17(15)16-13(20)7-8-14(16)22-18/h12,15,17-18H,2,6-10H2,1,3-5H3/t12-,15-,17-,18+/m1/s1
InChIKeyCRBFRLHXRGWHTO-QVDUIBETSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.24
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-9,9-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@H]1CCC(C)(C)[C@H]2C3=C(CCC3=O)O[C@H](OCC)[C@H]12.
What is the InChIKey of (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?
The InChIKey is CRBFRLHXRGWHTO-QVDUIBETSA-N. The full InChI is InChI=1S/C19H28O3/c1-6-21-18-15-12(11(2)3)9-10-19(4,5)17(15)16-13(20)7-8-14(16)22-18/h12,15,17-18H,2,6-10H2,1,3-5H3/t12-,15-,17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.43 g/mol, XLogP of 4.24, 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-9,9-dimethyl-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one is sourced from PubChem (CID 170070098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).