(1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol

C15H28O4 — CID 170990833

IUPAC(1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol
SMILESCC(=CCC[C@H](C)[C@]1(O)CC[C@](C)(O)[C@H](O)C1)CO
InChIInChI=1S/C15H28O4/c1-11(10-16)5-4-6-12(2)15(19)8-7-14(3,18)13(17)9-15/h5,12-13,16-19H,4,6-10H2,1-3H3/t12-,13+,14-,15-/m0/s1
InChIKeyNSFRVJIKHGPSCW-XGUBFFRZSA-N
MW272.38 g/mol
LogP1.37
Rot. Bonds5

About (1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol

(1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol (PubChem CID 170990833) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol
PubChem CID170990833
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol
SMILESCC(=CCC[C@H](C)[C@]1(O)CC[C@](C)(O)[C@H](O)C1)CO
InChIInChI=1S/C15H28O4/c1-11(10-16)5-4-6-12(2)15(19)8-7-14(3,18)13(17)9-15/h5,12-13,16-19H,4,6-10H2,1-3H3/t12-,13+,14-,15-/m0/s1
InChIKeyNSFRVJIKHGPSCW-XGUBFFRZSA-N
XLogP1.37
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol?
The IUPAC name of (1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol (CID 170990833) is (1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol is CC(=CCC[C@H](C)[C@]1(O)CC[C@](C)(O)[C@H](O)C1)CO.
What is the InChIKey of (1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol?
The InChIKey is NSFRVJIKHGPSCW-XGUBFFRZSA-N. The full InChI is InChI=1S/C15H28O4/c1-11(10-16)5-4-6-12(2)15(19)8-7-14(3,18)13(17)9-15/h5,12-13,16-19H,4,6-10H2,1-3H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol?
(1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol has a molecular weight of 272.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexane-1,2,4-triol is sourced from PubChem (CID 170990833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).