(1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol

C15H28O5 — CID 100982287

IUPAC(1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol
SMILESCC(C)=CCC[C@](C)(O)[C@]1(O)CC[C@](C)(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H28O5/c1-10(2)6-5-7-14(4,19)15(20)9-8-13(3,18)11(16)12(15)17/h6,11-12,16-20H,5,7-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1
InChIKeyNHBJWMZRJYBAPG-YTFOTSKYSA-N
MW288.38 g/mol
LogP0.48
Rot. Bonds4

About (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol

(1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol (PubChem CID 100982287) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol
PubChem CID100982287
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name(1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol
SMILESCC(C)=CCC[C@](C)(O)[C@]1(O)CC[C@](C)(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H28O5/c1-10(2)6-5-7-14(4,19)15(20)9-8-13(3,18)11(16)12(15)17/h6,11-12,16-20H,5,7-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1
InChIKeyNHBJWMZRJYBAPG-YTFOTSKYSA-N
XLogP0.48
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol (CID 100982287) is (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol is CC(C)=CCC[C@](C)(O)[C@]1(O)CC[C@](C)(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol?
The InChIKey is NHBJWMZRJYBAPG-YTFOTSKYSA-N. The full InChI is InChI=1S/C15H28O5/c1-10(2)6-5-7-14(4,19)15(20)9-8-13(3,18)11(16)12(15)17/h6,11-12,16-20H,5,7-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol?
(1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol has a molecular weight of 288.38 g/mol, XLogP of 0.48, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 100982287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).