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

C18H28O3 — CID 54526042

IUPAC(3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)C(=O)C=C[C@@]12CCC[C@@]1(C)OC(=O)C2
InChIInChI=1S/C18H28O3/c1-5-6-9-16(2,3)14(19)8-12-18-11-7-10-17(18,4)21-15(20)13-18/h8,12H,5-7,9-11,13H2,1-4H3/t17-,18-/m1/s1
InChIKeyYTEKAYFFZJBGKS-QZTJIDSGSA-N
MW292.42 g/mol
LogP4.20
Rot. Bonds6

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

(3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 54526042) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
PubChem CID54526042
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)C(=O)C=C[C@@]12CCC[C@@]1(C)OC(=O)C2
InChIInChI=1S/C18H28O3/c1-5-6-9-16(2,3)14(19)8-12-18-11-7-10-17(18,4)21-15(20)13-18/h8,12H,5-7,9-11,13H2,1-4H3/t17-,18-/m1/s1
InChIKeyYTEKAYFFZJBGKS-QZTJIDSGSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (CID 54526042) is (3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is CCCCC(C)(C)C(=O)C=C[C@@]12CCC[C@@]1(C)OC(=O)C2.
What is the InChIKey of (3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is YTEKAYFFZJBGKS-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-6-9-16(2,3)14(19)8-12-18-11-7-10-17(18,4)21-15(20)13-18/h8,12H,5-7,9-11,13H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of (3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
(3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 292.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(4,4-dimethyl-3-oxooct-1-enyl)-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 54526042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).