(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol

C8H18O5 — CID 176637689

IUPAC(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol
SMILESC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](C)CO
InChIInChI=1S/C8H18O5/c1-4(3-9)6(11)8(13)7(12)5(2)10/h4-13H,3H2,1-2H3/t4-,5+,6+,7+,8+/m1/s1
InChIKeyVFDJBWRXNFMHLW-LQOSVEJXSA-N
MW194.23 g/mol
LogP-1.92
Rot. Bonds5

About (2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol

(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol (PubChem CID 176637689) has the molecular formula C8H18O5 and a molecular weight of 194.23 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol
PubChem CID176637689
Molecular FormulaC8H18O5
Molecular Weight194.23 g/mol
Exact Mass194.12
IUPAC Name(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol
SMILESC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](C)CO
InChIInChI=1S/C8H18O5/c1-4(3-9)6(11)8(13)7(12)5(2)10/h4-13H,3H2,1-2H3/t4-,5+,6+,7+,8+/m1/s1
InChIKeyVFDJBWRXNFMHLW-LQOSVEJXSA-N
XLogP-1.92
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 ≤ 5-1.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-octane-2,3,4,5,6,7-hexol
CID 173491903
heptane-2,3,4,5,6-pentol
CID 59809248
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383
trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium
CID 89295387
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817
(2R,3R,4S,7R,8S)-2,7-dimethylnonane-1,3,4,8-tetrol
CID 162900215
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
2-methylheptane-1,3,4,6-tetrol
CID 57029601
2,6-dimethylheptane-1,3,4-triol
CID 123372157
2,4,6-trimethylnonane-1,3,5,8-tetrol
CID 121009985

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol (CID 176637689) is (2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol is C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](C)CO.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol?
The InChIKey is VFDJBWRXNFMHLW-LQOSVEJXSA-N. The full InChI is InChI=1S/C8H18O5/c1-4(3-9)6(11)8(13)7(12)5(2)10/h4-13H,3H2,1-2H3/t4-,5+,6+,7+,8+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol?
(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol has a molecular weight of 194.23 g/mol, XLogP of -1.92, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol is sourced from PubChem (CID 176637689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).