ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate

C17H26O3 — CID 10333795

IUPACethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
SMILESC=C1C[C@]2(O)CCCC[C@@]23CC(C)C(C(=O)OCC)C13
InChIInChI=1S/C17H26O3/c1-4-20-15(18)13-11(2)9-16-7-5-6-8-17(16,19)10-12(3)14(13)16/h11,13-14,19H,3-10H2,1-2H3/t11?,13?,14?,16-,17+/m0/s1
InChIKeyBRYYNRBNYMPLAS-CADBEIPOSA-N
MW278.39 g/mol
LogP3.07
Rot. Bonds2

About ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate

ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate (PubChem CID 10333795) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
PubChem CID10333795
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
SMILESC=C1C[C@]2(O)CCCC[C@@]23CC(C)C(C(=O)OCC)C13
InChIInChI=1S/C17H26O3/c1-4-20-15(18)13-11(2)9-16-7-5-6-8-17(16,19)10-12(3)14(13)16/h11,13-14,19H,3-10H2,1-2H3/t11?,13?,14?,16-,17+/m0/s1
InChIKeyBRYYNRBNYMPLAS-CADBEIPOSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate with MolForge

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Related Compounds

(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 (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,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10354867
ethyl 2-[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10377536
ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
CID 10399313
ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
CID 10459552

Frequently Asked Questions

What is the IUPAC name of ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate?
The IUPAC name of 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) is ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate.
What is the SMILES notation for ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate?
The canonical SMILES for ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate is C=C1C[C@]2(O)CCCC[C@@]23CC(C)C(C(=O)OCC)C13.
What is the InChIKey of ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate?
The InChIKey is BRYYNRBNYMPLAS-CADBEIPOSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-20-15(18)13-11(2)9-16-7-5-6-8-17(16,19)10-12(3)14(13)16/h11,13-14,19H,3-10H2,1-2H3/t11?,13?,14?,16-,17+/m0/s1.
What are the key properties of ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate?
ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate is sourced from PubChem (CID 10333795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).