(1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one

C21H30O3 — CID 122221346

IUPAC(1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESCC(C)=CC/C=C(/C)[C@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O
InChIInChI=1S/C21H30O3/c1-13(2)6-5-7-14(3)15-10-11-21(4)17(15)12-16-18(22)8-9-19(23)20(16)24-21/h6-7,15,17,19,23H,5,8-12H2,1-4H3/b14-7-/t15-,17+,19+,21-/m1/s1
InChIKeyNSULPZSWSNEIAZ-BULWTMDXSA-N
MW330.47 g/mol
LogP4.47
Rot. Bonds3

About (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one

(1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (PubChem CID 122221346) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name(1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
PubChem CID122221346
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESCC(C)=CC/C=C(/C)[C@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O
InChIInChI=1S/C21H30O3/c1-13(2)6-5-7-14(3)15-10-11-21(4)17(15)12-16-18(22)8-9-19(23)20(16)24-21/h6-7,15,17,19,23H,5,8-12H2,1-4H3/b14-7-/t15-,17+,19+,21-/m1/s1
InChIKeyNSULPZSWSNEIAZ-BULWTMDXSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-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 (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The IUPAC name of (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (CID 122221346) is (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is CC(C)=CC/C=C(/C)[C@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O.
What is the InChIKey of (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The InChIKey is NSULPZSWSNEIAZ-BULWTMDXSA-N. The full InChI is InChI=1S/C21H30O3/c1-13(2)6-5-7-14(3)15-10-11-21(4)17(15)12-16-18(22)8-9-19(23)20(16)24-21/h6-7,15,17,19,23H,5,8-12H2,1-4H3/b14-7-/t15-,17+,19+,21-/m1/s1.
What are the key properties of (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
(1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one has a molecular weight of 330.47 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5S,9aS)-5-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 122221346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).