ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate

C15H24O3 — CID 11807156

IUPACethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate
SMILESC=C1CC(C)(C)C[C@]2(O)CC[C@H](C(=O)OCC)[C@@H]12
InChIInChI=1S/C15H24O3/c1-5-18-13(16)11-6-7-15(17)9-14(3,4)8-10(2)12(11)15/h11-12,17H,2,5-9H2,1,3-4H3/t11-,12+,15+/m0/s1
InChIKeyKXQJYULXTYODCQ-YWPYICTPSA-N
MW252.35 g/mol
LogP2.68
Rot. Bonds2

About ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate

ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate (PubChem CID 11807156) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate
PubChem CID11807156
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate
SMILESC=C1CC(C)(C)C[C@]2(O)CC[C@H](C(=O)OCC)[C@@H]12
InChIInChI=1S/C15H24O3/c1-5-18-13(16)11-6-7-15(17)9-14(3,4)8-10(2)12(11)15/h11-12,17H,2,5-9H2,1,3-4H3/t11-,12+,15+/m0/s1
InChIKeyKXQJYULXTYODCQ-YWPYICTPSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bakkenolide III
CID 10849385
(3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one
CID 102160588
CID 12309915
CID 12309915
4-Acetyloxy-4-(3-hydroxybutyl)-3-methyl-9-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
CID 90293090
(8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid
CID 90735501
5-(2-Ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 144518158
ethyl (4aR,6E,6aR,7S,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate
CID 9985417
ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10007489
ethyl (4E,5aR,9aS)-5a-hydroxy-2-methyl-4-(tributylstannylmethylidene)-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
CID 10030860
ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate
CID 10084962
ethyl 2-[(1R,2E,3aS,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10256792
ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
CID 10333795

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate?
The IUPAC name of ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate (CID 11807156) is ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate?
The canonical SMILES for ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate is C=C1CC(C)(C)C[C@]2(O)CC[C@H](C(=O)OCC)[C@@H]12.
What is the InChIKey of ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate?
The InChIKey is KXQJYULXTYODCQ-YWPYICTPSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-18-13(16)11-6-7-15(17)9-14(3,4)8-10(2)12(11)15/h11-12,17H,2,5-9H2,1,3-4H3/t11-,12+,15+/m0/s1.
What are the key properties of ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate?
ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate is sourced from PubChem (CID 11807156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).