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

C22H32O4 — CID 22813160

IUPAC(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)OC1CCCCO1
InChIInChI=1S/C22H32O4/c1-4-5-8-15(2)19(26-22-9-6-7-12-24-22)11-10-17-16(3)13-20-18(17)14-21(23)25-20/h10-11,15-20,22H,6-9,12-14H2,1-3H3/b11-10+/t15?,16-,17+,18-,19-,20+,22?/m1/s1
InChIKeyLPXBYQPLTSRGPM-HBPUGUSZSA-N
MW360.49 g/mol
LogP4.09
Rot. Bonds6

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

(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22813160) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22813160
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)OC1CCCCO1
InChIInChI=1S/C22H32O4/c1-4-5-8-15(2)19(26-22-9-6-7-12-24-22)11-10-17-16(3)13-20-18(17)14-21(23)25-20/h10-11,15-20,22H,6-9,12-14H2,1-3H3/b11-10+/t15?,16-,17+,18-,19-,20+,22?/m1/s1
InChIKeyLPXBYQPLTSRGPM-HBPUGUSZSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56625204
(3aR,4R,5R,6aS)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358019
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358135
2-[(3aS,4R,5R,6aS)-4-[(Z,3S,4S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 70357813
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687
(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70179407
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
CID 86744832
(3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70378083
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 13472490
4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70524828
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56625627

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22813160) is (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC#CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is LPXBYQPLTSRGPM-HBPUGUSZSA-N. The full InChI is InChI=1S/C22H32O4/c1-4-5-8-15(2)19(26-22-9-6-7-12-24-22)11-10-17-16(3)13-20-18(17)14-21(23)25-20/h10-11,15-20,22H,6-9,12-14H2,1-3H3/b11-10+/t15?,16-,17+,18-,19-,20+,22?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 360.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22813160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).