ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate

C17H28O3 — CID 11572720

IUPACethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@]23CCC[C@H](O)[C@@H]2CC[C@@H]3[C@@H]1C
InChIInChI=1S/C17H28O3/c1-3-20-16(19)9-12-10-17-8-4-5-15(18)14(17)7-6-13(17)11(12)2/h11-15,18H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,17+/m1/s1
InChIKeyPKDHJINFDNNQBL-REISYBLGSA-N
MW280.41 g/mol
LogP3.15
Rot. Bonds3

About ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate

ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate (PubChem CID 11572720) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate
PubChem CID11572720
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@]23CCC[C@H](O)[C@@H]2CC[C@@H]3[C@@H]1C
InChIInChI=1S/C17H28O3/c1-3-20-16(19)9-12-10-17-8-4-5-15(18)14(17)7-6-13(17)11(12)2/h11-15,18H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,17+/m1/s1
InChIKeyPKDHJINFDNNQBL-REISYBLGSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate (CID 11572720) is ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate is CCOC(=O)C[C@H]1C[C@]23CCC[C@H](O)[C@@H]2CC[C@@H]3[C@@H]1C.
What is the InChIKey of ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate?
The InChIKey is PKDHJINFDNNQBL-REISYBLGSA-N. The full InChI is InChI=1S/C17H28O3/c1-3-20-16(19)9-12-10-17-8-4-5-15(18)14(17)7-6-13(17)11(12)2/h11-15,18H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,17+/m1/s1.
What are the key properties of ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate?
ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate has a molecular weight of 280.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R,3aR,5aR,6S,9aS)-6-hydroxy-3-methyl-2,3,3a,4,5,5a,6,7,8,9-decahydro-1H-cyclopenta[i]inden-2-yl]acetate is sourced from PubChem (CID 11572720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).