(1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one

C16H22O4 — CID 127037596

IUPAC(1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESC=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)C[C@@H]3O
InChIInChI=1S/C16H22O4/c1-8(2)9-4-5-16(3)11(9)6-10-14(19)12(17)7-13(18)15(10)20-16/h9,11-13,17-18H,1,4-7H2,2-3H3/t9-,11-,12+,13-,16+/m0/s1
InChIKeyXXEZBUQSFPDVPL-SXBWXJKFSA-N
MW278.35 g/mol
LogP1.72
Rot. Bonds1

About (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one

(1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (PubChem CID 127037596) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name(1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
PubChem CID127037596
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESC=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)C[C@@H]3O
InChIInChI=1S/C16H22O4/c1-8(2)9-4-5-16(3)11(9)6-10-14(19)12(17)7-13(18)15(10)20-16/h9,11-13,17-18H,1,4-7H2,2-3H3/t9-,11-,12+,13-,16+/m0/s1
InChIKeyXXEZBUQSFPDVPL-SXBWXJKFSA-N
XLogP1.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The IUPAC name of (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (CID 127037596) is (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)C[C@@H]3O.
What is the InChIKey of (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The InChIKey is XXEZBUQSFPDVPL-SXBWXJKFSA-N. The full InChI is InChI=1S/C16H22O4/c1-8(2)9-4-5-16(3)11(9)6-10-14(19)12(17)7-13(18)15(10)20-16/h9,11-13,17-18H,1,4-7H2,2-3H3/t9-,11-,12+,13-,16+/m0/s1.
What are the key properties of (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
(1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one has a molecular weight of 278.35 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 127037596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).