(E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol

C15H26O3 — CID 76965835

IUPAC(E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol
SMILESCC1=CC[C@@H]([C@@](C)(O)/C=C/[C@@H](O)C(C)(C)O)CC1
InChIInChI=1S/C15H26O3/c1-11-5-7-12(8-6-11)15(4,18)10-9-13(16)14(2,3)17/h5,9-10,12-13,16-18H,6-8H2,1-4H3/b10-9+/t12-,13-,15+/m1/s1
InChIKeyLWZJOPWOCKMHSC-YJQVIICOSA-N
MW254.37 g/mol
LogP2.17
Rot. Bonds4

About (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol

(E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol (PubChem CID 76965835) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol.

Molecular Properties

Compound Name(E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol
PubChem CID76965835
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol
SMILESCC1=CC[C@@H]([C@@](C)(O)/C=C/[C@@H](O)C(C)(C)O)CC1
InChIInChI=1S/C15H26O3/c1-11-5-7-12(8-6-11)15(4,18)10-9-13(16)14(2,3)17/h5,9-10,12-13,16-18H,6-8H2,1-4H3/b10-9+/t12-,13-,15+/m1/s1
InChIKeyLWZJOPWOCKMHSC-YJQVIICOSA-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,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol?
The IUPAC name of (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol (CID 76965835) is (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol.
What is the SMILES notation for (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol?
The canonical SMILES for (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol is CC1=CC[C@@H]([C@@](C)(O)/C=C/[C@@H](O)C(C)(C)O)CC1.
What is the InChIKey of (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol?
The InChIKey is LWZJOPWOCKMHSC-YJQVIICOSA-N. The full InChI is InChI=1S/C15H26O3/c1-11-5-7-12(8-6-11)15(4,18)10-9-13(16)14(2,3)17/h5,9-10,12-13,16-18H,6-8H2,1-4H3/b10-9+/t12-,13-,15+/m1/s1.
What are the key properties of (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol?
(E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol 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,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol is sourced from PubChem (CID 76965835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).