methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate

C17H26O3 — CID 11482846

IUPACmethyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESC=CC[C@@]1(O)C[C@@H](C(C)C)C=C[C@@]1(CC=C)C(=O)OC
InChIInChI=1S/C17H26O3/c1-6-9-16(15(18)20-5)11-8-14(13(3)4)12-17(16,19)10-7-2/h6-8,11,13-14,19H,1-2,9-10,12H2,3-5H3/t14-,16-,17+/m0/s1
InChIKeyXVRZYZFMDYUDMZ-BHYGNILZSA-N
MW278.39 g/mol
LogP3.26
Rot. Bonds6

About methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate

methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate (PubChem CID 11482846) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate
PubChem CID11482846
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESC=CC[C@@]1(O)C[C@@H](C(C)C)C=C[C@@]1(CC=C)C(=O)OC
InChIInChI=1S/C17H26O3/c1-6-9-16(15(18)20-5)11-8-14(13(3)4)12-17(16,19)10-7-2/h6-8,11,13-14,19H,1-2,9-10,12H2,3-5H3/t14-,16-,17+/m0/s1
InChIKeyXVRZYZFMDYUDMZ-BHYGNILZSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.26
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 (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate (CID 11482846) is methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate is C=CC[C@@]1(O)C[C@@H](C(C)C)C=C[C@@]1(CC=C)C(=O)OC.
What is the InChIKey of methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is XVRZYZFMDYUDMZ-BHYGNILZSA-N. The full InChI is InChI=1S/C17H26O3/c1-6-9-16(15(18)20-5)11-8-14(13(3)4)12-17(16,19)10-7-2/h6-8,11,13-14,19H,1-2,9-10,12H2,3-5H3/t14-,16-,17+/m0/s1.
What are the key properties of methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate?
methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6R)-6-hydroxy-4-propan-2-yl-1,6-bis(prop-2-enyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11482846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).