(1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one

C17H24O6 — CID 127035627

IUPAC(1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one
SMILESC=C(C)[C@@H]1C[C@H](O)[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@](O)(CO)C[C@@H]3O
InChIInChI=1S/C17H24O6/c1-8(2)9-5-13(20)16(3)11(9)4-10-14(23-16)12(19)6-17(22,7-18)15(10)21/h9,11-13,18-20,22H,1,4-7H2,2-3H3/t9-,11-,12-,13-,16-,17+/m0/s1
InChIKeyXVCPEZQLCJCIEA-VMEHZNMRSA-N
MW324.37 g/mol
LogP0.05
Rot. Bonds2

About (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one

(1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one (PubChem CID 127035627) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name(1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one
PubChem CID127035627
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one
SMILESC=C(C)[C@@H]1C[C@H](O)[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@](O)(CO)C[C@@H]3O
InChIInChI=1S/C17H24O6/c1-8(2)9-5-13(20)16(3)11(9)4-10-14(23-16)12(19)6-17(22,7-18)15(10)21/h9,11-13,18-20,22H,1,4-7H2,2-3H3/t9-,11-,12-,13-,16-,17+/m0/s1
InChIKeyXVCPEZQLCJCIEA-VMEHZNMRSA-N
XLogP0.05
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one with MolForge

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Related Compounds

Pestalotheol A
CID 24862536
Guignardone A
CID 50905842
Guignardone B
CID 50905843
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 Q
CID 132522953
Guignardone S
CID 132522954
CID 127037596
CID 127037596
Guignardone H
CID 127037597
(1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one
CID 72704483
Tricycloalternarene C
CID 72704673

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one?
The IUPAC name of (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one (CID 127035627) is (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one.
What is the SMILES notation for (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one?
The canonical SMILES for (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one is C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@](O)(CO)C[C@@H]3O.
What is the InChIKey of (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one?
The InChIKey is XVCPEZQLCJCIEA-VMEHZNMRSA-N. The full InChI is InChI=1S/C17H24O6/c1-8(2)9-5-13(20)16(3)11(9)4-10-14(23-16)12(19)6-17(22,7-18)15(10)21/h9,11-13,18-20,22H,1,4-7H2,2-3H3/t9-,11-,12-,13-,16-,17+/m0/s1.
What are the key properties of (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one?
(1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one has a molecular weight of 324.37 g/mol, XLogP of 0.05, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one is sourced from PubChem (CID 127035627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).