ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate

C18H30O3 — CID 15253225

IUPACethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@H]2CO[C@@H](CCCCCCC)[C@@H]12
InChIInChI=1S/C18H30O3/c1-4-6-7-8-9-10-16-17-13(3)11-14(15(17)12-21-16)18(19)20-5-2/h14-17H,3-12H2,1-2H3/t14-,15-,16+,17+/m1/s1
InChIKeyFNLVJYLNYYZOIG-NCOADZHNSA-N
MW294.43 g/mol
LogP4.12
Rot. Bonds8

About ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate

ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate (PubChem CID 15253225) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
PubChem CID15253225
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Nameethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@H]2CO[C@@H](CCCCCCC)[C@@H]12
InChIInChI=1S/C18H30O3/c1-4-6-7-8-9-10-16-17-13(3)11-14(15(17)12-21-16)18(19)20-5-2/h14-17H,3-12H2,1-2H3/t14-,15-,16+,17+/m1/s1
InChIKeyFNLVJYLNYYZOIG-NCOADZHNSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R,6S,7S,10S,11R)-2,7-dimethyl-12-methylidene-3,9-dioxatetracyclo[9.3.0.02,4.06,10]tetradecan-8-one
CID 10490786
(1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 25268166
(3R,3aS,6S,6aR)-3-[(1S)-1-hydroxy-4-methyl-3-methylidenepentyl]-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
CID 44603745
ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 138978748
tert-butyl (1S,3R,4S)-3-butoxy-4-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 101616380
tert-butyl (1S,3R,4R)-3-butoxy-4-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 101616395
(3aR,6aS)-3-(1-hydroxy-3-methylbut-3-enyl)-3,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
CID 89981259
(1R,2S,5R,6S,8R,9S)-5,9-bis(prop-2-enyl)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione
CID 10491712
methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate
CID 10584479
(1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione
CID 10775385
[(1S,3aS,4S,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 10851457
(3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 10911195

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
The IUPAC name of ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate (CID 15253225) is ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
The canonical SMILES for ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate is C=C1C[C@@H](C(=O)OCC)[C@H]2CO[C@@H](CCCCCCC)[C@@H]12.
What is the InChIKey of ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
The InChIKey is FNLVJYLNYYZOIG-NCOADZHNSA-N. The full InChI is InChI=1S/C18H30O3/c1-4-6-7-8-9-10-16-17-13(3)11-14(15(17)12-21-16)18(19)20-5-2/h14-17H,3-12H2,1-2H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate?
ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate has a molecular weight of 294.43 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 15253225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).