(E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol

C20H34O3 — CID 15214873

IUPAC(E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C/C(O)C(O)C(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C20H34O3/c1-8-20(7)10-9-15(12-16(20)13(2)3)14(4)11-17(21)18(22)19(5,6)23/h8,11,15-18,21-23H,1-2,9-10,12H2,3-7H3/b14-11+/t15-,16+,17?,18?,20-/m0/s1
InChIKeyGPAKYQDUTONJRH-SOMHHHQZSA-N
MW322.49 g/mol
LogP3.61
Rot. Bonds6

About (E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol

(E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol (PubChem CID 15214873) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol.

Molecular Properties

Compound Name(E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol
PubChem CID15214873
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C/C(O)C(O)C(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C20H34O3/c1-8-20(7)10-9-15(12-16(20)13(2)3)14(4)11-17(21)18(22)19(5,6)23/h8,11,15-18,21-23H,1-2,9-10,12H2,3-7H3/b14-11+/t15-,16+,17?,18?,20-/m0/s1
InChIKeyGPAKYQDUTONJRH-SOMHHHQZSA-N
XLogP3.61
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
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 (E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol?
The IUPAC name of (E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol (CID 15214873) is (E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol.
What is the SMILES notation for (E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol?
The canonical SMILES for (E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol is C=C[C@@]1(C)CC[C@H](/C(C)=C/C(O)C(O)C(C)(C)O)C[C@@H]1C(=C)C.
What is the InChIKey of (E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol?
The InChIKey is GPAKYQDUTONJRH-SOMHHHQZSA-N. The full InChI is InChI=1S/C20H34O3/c1-8-20(7)10-9-15(12-16(20)13(2)3)14(4)11-17(21)18(22)19(5,6)23/h8,11,15-18,21-23H,1-2,9-10,12H2,3-7H3/b14-11+/t15-,16+,17?,18?,20-/m0/s1.
What are the key properties of (E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol?
(E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol has a molecular weight of 322.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3,4-triol is sourced from PubChem (CID 15214873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).