(1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol

C15H28O3 — CID 10967106

IUPAC(1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol
SMILESCC(C)=CCC[C@H](C)[C@]1(O)CC[C@](C)(O)[C@H](O)C1
InChIInChI=1S/C15H28O3/c1-11(2)6-5-7-12(3)15(18)9-8-14(4,17)13(16)10-15/h6,12-13,16-18H,5,7-10H2,1-4H3/t12-,13+,14-,15-/m0/s1
InChIKeyLPCGSRPICJBRCD-XGUBFFRZSA-N
MW256.39 g/mol
LogP2.40
Rot. Bonds4

About (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol

(1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol (PubChem CID 10967106) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol
PubChem CID10967106
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol
SMILESCC(C)=CCC[C@H](C)[C@]1(O)CC[C@](C)(O)[C@H](O)C1
InChIInChI=1S/C15H28O3/c1-11(2)6-5-7-12(3)15(18)9-8-14(4,17)13(16)10-15/h6,12-13,16-18H,5,7-10H2,1-4H3/t12-,13+,14-,15-/m0/s1
InChIKeyLPCGSRPICJBRCD-XGUBFFRZSA-N
XLogP2.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.40
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 (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol?
The IUPAC name of (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol (CID 10967106) is (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol is CC(C)=CCC[C@H](C)[C@]1(O)CC[C@](C)(O)[C@H](O)C1.
What is the InChIKey of (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol?
The InChIKey is LPCGSRPICJBRCD-XGUBFFRZSA-N. The full InChI is InChI=1S/C15H28O3/c1-11(2)6-5-7-12(3)15(18)9-8-14(4,17)13(16)10-15/h6,12-13,16-18H,5,7-10H2,1-4H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol?
(1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol has a molecular weight of 256.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol is sourced from PubChem (CID 10967106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).