(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol

C7H16O7 — CID 87483282

IUPAC(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
SMILESOCC(O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4?,5-,6-,7?/m1/s1
InChIKeyOXQKEKGBFMQTML-HJPAEZFKSA-N
MW212.20 g/mol
LogP-4.22
Rot. Bonds6

About (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol

(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol (PubChem CID 87483282) has the molecular formula C7H16O7 and a molecular weight of 212.20 g/mol. Its IUPAC name is (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol.

Molecular Properties

Compound Name(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
PubChem CID87483282
Molecular FormulaC7H16O7
Molecular Weight212.20 g/mol
Exact Mass212.09
IUPAC Name(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
SMILESOCC(O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4?,5-,6-,7?/m1/s1
InChIKeyOXQKEKGBFMQTML-HJPAEZFKSA-N
XLogP-4.22
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.20
LogP ≤ 5-4.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol with MolForge

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Related Compounds

heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
CID 158428296
CID 158428296
hexane-1,1,2,3,4,5,6-heptol
CID 20721397

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol?
The IUPAC name of (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol (CID 87483282) is (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol.
What is the SMILES notation for (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol?
The canonical SMILES for (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol is OCC(O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol?
The InChIKey is OXQKEKGBFMQTML-HJPAEZFKSA-N. The full InChI is InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4?,5-,6-,7?/m1/s1.
What are the key properties of (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol?
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol has a molecular weight of 212.20 g/mol, XLogP of -4.22, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol is sourced from PubChem (CID 87483282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).