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

C20H34O2 — CID 15726505

IUPAC(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C/C[C@@H](O)C(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C20H34O2/c1-8-20(7)12-11-16(13-17(20)14(2)3)15(4)9-10-18(21)19(5,6)22/h8-9,16-18,21-22H,1-2,10-13H2,3-7H3/b15-9+/t16-,17+,18+,20-/m0/s1
InChIKeyCFHHZCDUEIUCET-JZXJGBJOSA-N
MW306.49 g/mol
LogP4.64
Rot. Bonds6

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

(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol (PubChem CID 15726505) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol.

Molecular Properties

Compound Name(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol
PubChem CID15726505
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C/C[C@@H](O)C(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C20H34O2/c1-8-20(7)12-11-16(13-17(20)14(2)3)15(4)9-10-18(21)19(5,6)22/h8-9,16-18,21-22H,1-2,10-13H2,3-7H3/b15-9+/t16-,17+,18+,20-/m0/s1
InChIKeyCFHHZCDUEIUCET-JZXJGBJOSA-N
XLogP4.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.64
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 (E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol?
The IUPAC name of (E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol (CID 15726505) is (E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol.
What is the SMILES notation for (E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol?
The canonical SMILES for (E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol is C=C[C@@]1(C)CC[C@H](/C(C)=C/C[C@@H](O)C(C)(C)O)C[C@@H]1C(=C)C.
What is the InChIKey of (E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol?
The InChIKey is CFHHZCDUEIUCET-JZXJGBJOSA-N. The full InChI is InChI=1S/C20H34O2/c1-8-20(7)12-11-16(13-17(20)14(2)3)15(4)9-10-18(21)19(5,6)22/h8-9,16-18,21-22H,1-2,10-13H2,3-7H3/b15-9+/t16-,17+,18+,20-/m0/s1.
What are the key properties of (E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol?
(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol has a molecular weight of 306.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol is sourced from PubChem (CID 15726505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).