(1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol

C17H28O2 — CID 11357550

IUPAC(1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol
SMILESC=CC[C@@]1(C)[C@H](O)C[C@@H](C(=C)C)C[C@@]1(O)[C@H](C)C=C
InChIInChI=1S/C17H28O2/c1-7-9-16(6)15(18)10-14(12(3)4)11-17(16,19)13(5)8-2/h7-8,13-15,18-19H,1-3,9-11H2,4-6H3/t13-,14-,15-,16+,17-/m1/s1
InChIKeyQLKVRMOZJQRMRW-OVYGPGRDSA-N
MW264.41 g/mol
LogP3.47
Rot. Bonds5

About (1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol

(1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol (PubChem CID 11357550) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol
PubChem CID11357550
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol
SMILESC=CC[C@@]1(C)[C@H](O)C[C@@H](C(=C)C)C[C@@]1(O)[C@H](C)C=C
InChIInChI=1S/C17H28O2/c1-7-9-16(6)15(18)10-14(12(3)4)11-17(16,19)13(5)8-2/h7-8,13-15,18-19H,1-3,9-11H2,4-6H3/t13-,14-,15-,16+,17-/m1/s1
InChIKeyQLKVRMOZJQRMRW-OVYGPGRDSA-N
XLogP3.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol?
The IUPAC name of (1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol (CID 11357550) is (1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol.
What is the SMILES notation for (1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol?
The canonical SMILES for (1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol is C=CC[C@@]1(C)[C@H](O)C[C@@H](C(=C)C)C[C@@]1(O)[C@H](C)C=C.
What is the InChIKey of (1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol?
The InChIKey is QLKVRMOZJQRMRW-OVYGPGRDSA-N. The full InChI is InChI=1S/C17H28O2/c1-7-9-16(6)15(18)10-14(12(3)4)11-17(16,19)13(5)8-2/h7-8,13-15,18-19H,1-3,9-11H2,4-6H3/t13-,14-,15-,16+,17-/m1/s1.
What are the key properties of (1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol?
(1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol has a molecular weight of 264.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-1-[(2R)-but-3-en-2-yl]-2-methyl-5-prop-1-en-2-yl-2-prop-2-enylcyclohexane-1,3-diol is sourced from PubChem (CID 11357550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).