ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate

C15H24O3 — CID 10354867

IUPACethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
SMILESC=C1C[C@]2(O)CCCC[C@]2(C)[C@H]1CC(=O)OCC
InChIInChI=1S/C15H24O3/c1-4-18-13(16)9-12-11(2)10-15(17)8-6-5-7-14(12,15)3/h12,17H,2,4-10H2,1,3H3/t12-,14+,15+/m0/s1
InChIKeyAGYMFRFMHOTDGT-NWANDNLSSA-N
MW252.35 g/mol
LogP2.83
Rot. Bonds3

About ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate

ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate (PubChem CID 10354867) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
PubChem CID10354867
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
SMILESC=C1C[C@]2(O)CCCC[C@]2(C)[C@H]1CC(=O)OCC
InChIInChI=1S/C15H24O3/c1-4-18-13(16)9-12-11(2)10-15(17)8-6-5-7-14(12,15)3/h12,17H,2,4-10H2,1,3H3/t12-,14+,15+/m0/s1
InChIKeyAGYMFRFMHOTDGT-NWANDNLSSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.83
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

ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285078
ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 135057177
(4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid
CID 89330873
5-(2-Ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 144518158
ethyl 2-[(1S,3aS,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
CID 9970168
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 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate
CID 10015787
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 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
CID 10264929

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate (CID 10354867) is ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate is C=C1C[C@]2(O)CCCC[C@]2(C)[C@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate?
The InChIKey is AGYMFRFMHOTDGT-NWANDNLSSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-18-13(16)9-12-11(2)10-15(17)8-6-5-7-14(12,15)3/h12,17H,2,4-10H2,1,3H3/t12-,14+,15+/m0/s1.
What are the key properties of ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate?
ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate has a molecular weight of 252.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate is sourced from PubChem (CID 10354867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).