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

C14H22O3 — CID 10399313

IUPACethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
SMILESC=C1C[C@]2(O)CCC[C@]2(C)[C@H]1CC(=O)OCC
InChIInChI=1S/C14H22O3/c1-4-17-12(15)8-11-10(2)9-14(16)7-5-6-13(11,14)3/h11,16H,2,4-9H2,1,3H3/t11-,13+,14+/m0/s1
InChIKeyXVALPGQQGRFEBB-IACUBPJLSA-N
MW238.33 g/mol
LogP2.44
Rot. Bonds3

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

ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate (PubChem CID 10399313) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
PubChem CID10399313
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
SMILESC=C1C[C@]2(O)CCC[C@]2(C)[C@H]1CC(=O)OCC
InChIInChI=1S/C14H22O3/c1-4-17-12(15)8-11-10(2)9-14(16)7-5-6-13(11,14)3/h11,16H,2,4-9H2,1,3H3/t11-,13+,14+/m0/s1
InChIKeyXVALPGQQGRFEBB-IACUBPJLSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.44
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,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
4-Methylpent-3-enyl 3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate
CID 20406605
Ethyl 3-hydroxy-2,2,3-trimethyl-1-prop-2-enylcyclopentane-1-carboxylate
CID 20406619
ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 66679669
ethyl (3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 66679949
4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate
CID 70482982
methyl (1R,3aR)-1-(hydroxymethyl)-5-methylidene-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
CID 176001353
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 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 (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate
CID 10037211
ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
CID 10099204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate (CID 10399313) is ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate is C=C1C[C@]2(O)CCC[C@]2(C)[C@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate?
The InChIKey is XVALPGQQGRFEBB-IACUBPJLSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-17-12(15)8-11-10(2)9-14(16)7-5-6-13(11,14)3/h11,16H,2,4-9H2,1,3H3/t11-,13+,14+/m0/s1.
What are the key properties of ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate?
ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.44, 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,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate is sourced from PubChem (CID 10399313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).