(3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one

C18H30O3 — CID 70560357

IUPAC(3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)CC=C(O)[C@@]12CCC[C@@]1(C)OC(=O)C2
InChIInChI=1S/C18H30O3/c1-5-6-9-16(2,3)12-8-14(19)18-11-7-10-17(18,4)21-15(20)13-18/h8,19H,5-7,9-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyJYBAVICTMJHHBH-MSOLQXFVSA-N
MW294.44 g/mol
LogP4.91
Rot. Bonds6

About (3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one

(3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 70560357) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
PubChem CID70560357
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)CC=C(O)[C@@]12CCC[C@@]1(C)OC(=O)C2
InChIInChI=1S/C18H30O3/c1-5-6-9-16(2,3)12-8-14(19)18-11-7-10-17(18,4)21-15(20)13-18/h8,19H,5-7,9-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyJYBAVICTMJHHBH-MSOLQXFVSA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (CID 70560357) is (3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is CCCCC(C)(C)CC=C(O)[C@@]12CCC[C@@]1(C)OC(=O)C2.
What is the InChIKey of (3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is JYBAVICTMJHHBH-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H30O3/c1-5-6-9-16(2,3)12-8-14(19)18-11-7-10-17(18,4)21-15(20)13-18/h8,19H,5-7,9-13H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of (3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
(3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 294.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(1-hydroxy-4,4-dimethyloct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70560357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).