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

C16H26O3 — CID 10015787

IUPACethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate
SMILESC=C1C[C@]2(O)CC(C)(C)C[C@]2(C)[C@H]1CC(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-19-13(17)7-12-11(2)8-16(18)10-14(3,4)9-15(12,16)5/h12,18H,2,6-10H2,1,3-5H3/t12-,15+,16-/m0/s1
InChIKeyAYFFHSTZKIZZFL-MAZHCROVSA-N
MW266.38 g/mol
LogP3.07
Rot. Bonds3

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

ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate (PubChem CID 10015787) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate
PubChem CID10015787
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate
SMILESC=C1C[C@]2(O)CC(C)(C)C[C@]2(C)[C@H]1CC(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-19-13(17)7-12-11(2)8-16(18)10-14(3,4)9-15(12,16)5/h12,18H,2,6-10H2,1,3-5H3/t12-,15+,16-/m0/s1
InChIKeyAYFFHSTZKIZZFL-MAZHCROVSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.07
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
Ethyl 3-hydroxy-2,2,3-trimethyl-1-prop-2-enylcyclopentane-1-carboxylate
CID 20406619
5-(2-Ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 144518158
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-[(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 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
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
ethyl 2-[(1R,2E,3aR,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
CID 10325381
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 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate (CID 10015787) is ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate is C=C1C[C@]2(O)CC(C)(C)C[C@]2(C)[C@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate?
The InChIKey is AYFFHSTZKIZZFL-MAZHCROVSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-19-13(17)7-12-11(2)8-16(18)10-14(3,4)9-15(12,16)5/h12,18H,2,6-10H2,1,3-5H3/t12-,15+,16-/m0/s1.
What are the key properties of ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate?
ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate has a molecular weight of 266.38 g/mol, XLogP of 3.07, 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-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate is sourced from PubChem (CID 10015787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).