(3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C18H24O3 — CID 22813161

IUPAC(3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC#CCC(C)(C)C(=O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C18H24O3/c1-5-6-9-18(3,4)16(19)8-7-13-12(2)10-15-14(13)11-17(20)21-15/h7-8,12-15H,9-11H2,1-4H3/b8-7+/t12-,13+,14-,15+/m1/s1
InChIKeyCGWCZYWQUZFGJA-BXSMXDMBSA-N
MW288.39 g/mol
LogP3.14
Rot. Bonds4

About (3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22813161) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22813161
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC#CCC(C)(C)C(=O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C18H24O3/c1-5-6-9-18(3,4)16(19)8-7-13-12(2)10-15-14(13)11-17(20)21-15/h7-8,12-15H,9-11H2,1-4H3/b8-7+/t12-,13+,14-,15+/m1/s1
InChIKeyCGWCZYWQUZFGJA-BXSMXDMBSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22813161) is (3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC#CCC(C)(C)C(=O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is CGWCZYWQUZFGJA-BXSMXDMBSA-N. The full InChI is InChI=1S/C18H24O3/c1-5-6-9-18(3,4)16(19)8-7-13-12(2)10-15-14(13)11-17(20)21-15/h7-8,12-15H,9-11H2,1-4H3/b8-7+/t12-,13+,14-,15+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 288.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-4,4-dimethyl-3-oxooct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22813161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).