ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate

C16H26O3 — CID 135032115

IUPACethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate
SMILESCCOC(=O)C1=CCC(C)(C)C[C@H]2[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C16H26O3/c1-5-19-14(17)12-6-8-15(2,3)10-13-11(12)7-9-16(13,4)18/h6,11,13,18H,5,7-10H2,1-4H3/t11-,13-,16+/m0/s1
InChIKeyINWDIZIEBGVHCC-DETPVDSQSA-N
MW266.38 g/mol
LogP3.07
Rot. Bonds2

About ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate

ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate (PubChem CID 135032115) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate
PubChem CID135032115
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate
SMILESCCOC(=O)C1=CCC(C)(C)C[C@H]2[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C16H26O3/c1-5-19-14(17)12-6-8-15(2,3)10-13-11(12)7-9-16(13,4)18/h6,11,13,18H,5,7-10H2,1-4H3/t11-,13-,16+/m0/s1
InChIKeyINWDIZIEBGVHCC-DETPVDSQSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate?
The IUPAC name of ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate (CID 135032115) is ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate?
The canonical SMILES for ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate is CCOC(=O)C1=CCC(C)(C)C[C@H]2[C@H]1CC[C@@]2(C)O.
What is the InChIKey of ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate?
The InChIKey is INWDIZIEBGVHCC-DETPVDSQSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-19-14(17)12-6-8-15(2,3)10-13-11(12)7-9-16(13,4)18/h6,11,13,18H,5,7-10H2,1-4H3/t11-,13-,16+/m0/s1.
What are the key properties of ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate?
ethyl (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate has a molecular weight of 266.38 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 (1R,3aR,8aS)-1-hydroxy-1,7,7-trimethyl-2,3,3a,6,8,8a-hexahydroazulene-4-carboxylate is sourced from PubChem (CID 135032115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).