(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C19H30O5 — CID 57307650

IUPAC(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCCCC1(C=C[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O)OCCO1
InChIInChI=1S/C19H30O5/c1-2-3-4-5-6-8-19(22-10-11-23-19)9-7-14-15-12-18(21)24-17(15)13-16(14)20/h7,9,14-17,20H,2-6,8,10-13H2,1H3/t14-,15-,16-,17+/m1/s1
InChIKeyWDHJGBAQGDPUID-VQHPVUNQSA-N
MW338.44 g/mol
LogP2.96
Rot. Bonds8

About (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57307650) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57307650
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCCCC1(C=C[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O)OCCO1
InChIInChI=1S/C19H30O5/c1-2-3-4-5-6-8-19(22-10-11-23-19)9-7-14-15-12-18(21)24-17(15)13-16(14)20/h7,9,14-17,20H,2-6,8,10-13H2,1H3/t14-,15-,16-,17+/m1/s1
InChIKeyWDHJGBAQGDPUID-VQHPVUNQSA-N
XLogP2.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoic acid
CID 68141218
(Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid
CID 11172501
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoate
CID 90674141
Bacillariolide II
CID 10958067
Bacillariolide III
CID 12137321
(3aR,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one
CID 12895812
Havellockate
CID 162882171
(5R)-5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-hydroxypentanoic acid
CID 101126612
(5S)-5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-hydroxypentanoic acid
CID 101126615
(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18600706
5-[5-fluoro-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-2-methoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 20199842
(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884808

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57307650) is (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCCCC1(C=C[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O)OCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is WDHJGBAQGDPUID-VQHPVUNQSA-N. The full InChI is InChI=1S/C19H30O5/c1-2-3-4-5-6-8-19(22-10-11-23-19)9-7-14-15-12-18(21)24-17(15)13-16(14)20/h7,9,14-17,20H,2-6,8,10-13H2,1H3/t14-,15-,16-,17+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 338.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57307650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).