(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C19H30O4 — CID 59963423

IUPAC(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCCCCCC1(CC[C@H]2C=CC3OC(=O)CC32)OCCO1
InChIInChI=1S/C19H30O4/c1-2-3-4-5-6-10-19(21-12-13-22-19)11-9-15-7-8-17-16(15)14-18(20)23-17/h7-8,15-17H,2-6,9-14H2,1H3/t15-,16?,17?/m1/s1
InChIKeyCPVVJVFHLSIQAW-KLAILNCOSA-N
MW322.45 g/mol
LogP3.99
Rot. Bonds9

About (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 59963423) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID59963423
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCCCCCC1(CC[C@H]2C=CC3OC(=O)CC32)OCCO1
InChIInChI=1S/C19H30O4/c1-2-3-4-5-6-10-19(21-12-13-22-19)11-9-15-7-8-17-16(15)14-18(20)23-17/h7-8,15-17H,2-6,9-14H2,1H3/t15-,16?,17?/m1/s1
InChIKeyCPVVJVFHLSIQAW-KLAILNCOSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate
CID 11427260
(3aR,4R,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 12587110
(3aR,4S,6aS)-4-butyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 134981535
(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 154720439
7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 53792558
ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 54016752
methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 54280641
[2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate
CID 58004852
ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate
CID 70592332
ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 70594838
ethyl 7-[(8R,9R)-8-[2-(2-octan-2-yl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 70596192
9-Oxo-15,15-ethylenedioxy-13-prostenoic acid methyl ester
CID 70596212

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 59963423) is (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is CCCCCCCC1(CC[C@H]2C=CC3OC(=O)CC32)OCCO1.
What is the InChIKey of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is CPVVJVFHLSIQAW-KLAILNCOSA-N. The full InChI is InChI=1S/C19H30O4/c1-2-3-4-5-6-10-19(21-12-13-22-19)11-9-15-7-8-17-16(15)14-18(20)23-17/h7-8,15-17H,2-6,9-14H2,1H3/t15-,16?,17?/m1/s1.
What are the key properties of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 322.45 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59963423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).