ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate

C18H28O3 — CID 100969648

IUPACethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
SMILESCCCCC#C[C@@]12CCC[C@]1(C(=O)OCC)CC[C@@]2(C)O
InChIInChI=1S/C18H28O3/c1-4-6-7-8-11-18-12-9-10-17(18,15(19)21-5-2)14-13-16(18,3)20/h20H,4-7,9-10,12-14H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyYMIKVVSHSWUKGQ-KURKYZTESA-N
MW292.42 g/mol
LogP3.44
Rot. Bonds4

About ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate

ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate (PubChem CID 100969648) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
PubChem CID100969648
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
SMILESCCCCC#C[C@@]12CCC[C@]1(C(=O)OCC)CC[C@@]2(C)O
InChIInChI=1S/C18H28O3/c1-4-6-7-8-11-18-12-9-10-17(18,15(19)21-5-2)14-13-16(18,3)20/h20H,4-7,9-10,12-14H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyYMIKVVSHSWUKGQ-KURKYZTESA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 10105534
ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 165443747
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
1-non-4-ynylcyclobutan-1-ol
CID 135040055
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 11735992
ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate
CID 11065707
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
ethyl 2-fluoro-2-(1-hydroxycyclobutyl)acetate
CID 79366198
ethyl 1-but-2-ynylcyclobutane-1-carboxylate
CID 20565057

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate (CID 100969648) is ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate is CCCCC#C[C@@]12CCC[C@]1(C(=O)OCC)CC[C@@]2(C)O.
What is the InChIKey of ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The InChIKey is YMIKVVSHSWUKGQ-KURKYZTESA-N. The full InChI is InChI=1S/C18H28O3/c1-4-6-7-8-11-18-12-9-10-17(18,15(19)21-5-2)14-13-16(18,3)20/h20H,4-7,9-10,12-14H2,1-3H3/t16-,17-,18+/m1/s1.
What are the key properties of ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 100969648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).