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

C17H24O4 — CID 127037597

IUPAC(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-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](OC)C[C@@H]3O
InChIInChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13-,14-,17+/m0/s1
InChIKeyHIYHCUOXLSUVIZ-OKDJTYDRSA-N
MW292.38 g/mol
LogP2.37
Rot. Bonds2

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

(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (PubChem CID 127037597) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-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,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
PubChem CID127037597
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-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](OC)C[C@@H]3O
InChIInChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13-,14-,17+/m0/s1
InChIKeyHIYHCUOXLSUVIZ-OKDJTYDRSA-N
XLogP2.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-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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Related Compounds

Guignardone A
CID 50905842
Guignardone B
CID 50905843
7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 6443493
Guignardone N
CID 127035633
Guignardone C
CID 50905844
(1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
CID 72704672
Guignardone S
CID 132522954
Tricycloalternarene 3a
CID 15720100
CID 127037596
CID 127037596
Tricycloalternarene C
CID 72704673
(3aR,7R,9aS)-7-hydroxy-1-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 73350930
Guignardone K
CID 127035627

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-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,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (CID 127037597) is (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-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,7S,9aS)-5-hydroxy-7-methoxy-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,7S,9aS)-5-hydroxy-7-methoxy-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](OC)C[C@@H]3O.
What is the InChIKey of (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The InChIKey is HIYHCUOXLSUVIZ-OKDJTYDRSA-N. The full InChI is InChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13-,14-,17+/m0/s1.
What are the key properties of (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-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 292.38 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-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 127037597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).