(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol

C8H18O5 — CID 59876270

IUPAC(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](O)C(O)O
InChIInChI=1S/C8H18O5/c1-4(2)3-5(9)6(10)7(11)8(12)13/h4-13H,3H2,1-2H3/t5-,6-,7+/m0/s1
InChIKeyTWZBJDNLZSHJNI-LYFYHCNISA-N
MW194.23 g/mol
LogP-1.57
Rot. Bonds5

About (2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol

(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol (PubChem CID 59876270) has the molecular formula C8H18O5 and a molecular weight of 194.23 g/mol. Its IUPAC name is (2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol.

Molecular Properties

Compound Name(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol
PubChem CID59876270
Molecular FormulaC8H18O5
Molecular Weight194.23 g/mol
Exact Mass194.12
IUPAC Name(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](O)C(O)O
InChIInChI=1S/C8H18O5/c1-4(2)3-5(9)6(10)7(11)8(12)13/h4-13H,3H2,1-2H3/t5-,6-,7+/m0/s1
InChIKeyTWZBJDNLZSHJNI-LYFYHCNISA-N
XLogP-1.57
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-methylnonane-3,4,5,6-tetrol
CID 88909679
(3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one
CID 159890436
2,6-dimethylheptane-1,3,4-triol
CID 123372157
2,8-dimethyl-4-propan-2-ylnonane-3,5,6-triol
CID 58455255
2-chloro-5-methylhexan-3-ol
CID 116863615
(2R)-1,1-difluoro-4-methylpentan-2-ol
CID 171795425
5-amino-2,7-dimethyloctan-4-ol
CID 54358847
butane-1,1,2,3,4,4-hexol
CID 5238182
(2S)-1-(dimethylamino)-4-methylpentane-1,2-diol
CID 166674176
(4S,6R)-4,6-diamino-2,8-dimethylnonan-5-ol
CID 10512329
hexane-1,1,2,3,4,5,6-heptol
CID 20721397
butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane
CID 157485738

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol?
The IUPAC name of (2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol (CID 59876270) is (2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol.
What is the SMILES notation for (2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol?
The canonical SMILES for (2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol is CC(C)C[C@H](O)[C@H](O)[C@@H](O)C(O)O.
What is the InChIKey of (2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol?
The InChIKey is TWZBJDNLZSHJNI-LYFYHCNISA-N. The full InChI is InChI=1S/C8H18O5/c1-4(2)3-5(9)6(10)7(11)8(12)13/h4-13H,3H2,1-2H3/t5-,6-,7+/m0/s1.
What are the key properties of (2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol?
(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol has a molecular weight of 194.23 g/mol, XLogP of -1.57, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol is sourced from PubChem (CID 59876270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).