(E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol

C15H26O3 — CID 156582075

IUPAC(E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol
SMILESC=C1CC[C@H](O)C[C@@H]1/C(C)=C/C[C@@H](O)C(C)(C)O
InChIInChI=1S/C15H26O3/c1-10-5-7-12(16)9-13(10)11(2)6-8-14(17)15(3,4)18/h6,12-14,16-18H,1,5,7-9H2,2-4H3/b11-6+/t12-,13-,14+/m0/s1
InChIKeyVZIOVTDSUZMNTE-MCNOCZSGSA-N
MW254.37 g/mol
LogP2.17
Rot. Bonds4

About (E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol

(E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol (PubChem CID 156582075) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol.

Molecular Properties

Compound Name(E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol
PubChem CID156582075
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol
SMILESC=C1CC[C@H](O)C[C@@H]1/C(C)=C/C[C@@H](O)C(C)(C)O
InChIInChI=1S/C15H26O3/c1-10-5-7-12(16)9-13(10)11(2)6-8-14(17)15(3,4)18/h6,12-14,16-18H,1,5,7-9H2,2-4H3/b11-6+/t12-,13-,14+/m0/s1
InChIKeyVZIOVTDSUZMNTE-MCNOCZSGSA-N
XLogP2.17
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.17
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,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol?
The IUPAC name of (E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol (CID 156582075) is (E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol.
What is the SMILES notation for (E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol?
The canonical SMILES for (E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol is C=C1CC[C@H](O)C[C@@H]1/C(C)=C/C[C@@H](O)C(C)(C)O.
What is the InChIKey of (E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol?
The InChIKey is VZIOVTDSUZMNTE-MCNOCZSGSA-N. The full InChI is InChI=1S/C15H26O3/c1-10-5-7-12(16)9-13(10)11(2)6-8-14(17)15(3,4)18/h6,12-14,16-18H,1,5,7-9H2,2-4H3/b11-6+/t12-,13-,14+/m0/s1.
What are the key properties of (E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol?
(E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol has a molecular weight of 254.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-6-[(1S,5S)-5-hydroxy-2-methylidenecyclohexyl]-2-methylhept-5-ene-2,3-diol is sourced from PubChem (CID 156582075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).