methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate

C17H26O3 — CID 5255307

IUPACmethyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate
SMILESC=C(C)C1C(C(=O)OC)C(C)C2(O)CCC=CCC12C
InChIInChI=1S/C17H26O3/c1-11(2)14-13(15(18)20-5)12(3)17(19)10-8-6-7-9-16(14,17)4/h6-7,12-14,19H,1,8-10H2,2-5H3
InChIKeyPNSNMNPDZFADDX-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.10
Rot. Bonds2

About methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate

methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate (PubChem CID 5255307) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate
PubChem CID5255307
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate
SMILESC=C(C)C1C(C(=O)OC)C(C)C2(O)CCC=CCC12C
InChIInChI=1S/C17H26O3/c1-11(2)14-13(15(18)20-5)12(3)17(19)10-8-6-7-9-16(14,17)4/h6-7,12-14,19H,1,8-10H2,2-5H3
InChIKeyPNSNMNPDZFADDX-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate?
The IUPAC name of methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate (CID 5255307) is methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate.
What is the SMILES notation for methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate?
The canonical SMILES for methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate is C=C(C)C1C(C(=O)OC)C(C)C2(O)CCC=CCC12C.
What is the InChIKey of methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate?
The InChIKey is PNSNMNPDZFADDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)14-13(15(18)20-5)12(3)17(19)10-8-6-7-9-16(14,17)4/h6-7,12-14,19H,1,8-10H2,2-5H3.
What are the key properties of methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate?
methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3a-hydroxy-3,8a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,8-hexahydroazulene-2-carboxylate is sourced from PubChem (CID 5255307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).