(1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol

C9H18O8 — CID 25258192

IUPAC(1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol
SMILESOCC1[C@@H](O)[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O8/c10-1-2-3(11)5(13)7(15)9(17)8(16)6(14)4(2)12/h2-17H,1H2/t2?,3-,4+,5+,6-,7-,8+,9?
InChIKeyYALOPTXVUSUZOF-SNYCBPTKSA-N
MW254.24 g/mol
LogP-4.87
Rot. Bonds1

About (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol

(1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol (PubChem CID 25258192) has the molecular formula C9H18O8 and a molecular weight of 254.24 g/mol. Its IUPAC name is (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol.

Molecular Properties

Compound Name(1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol
PubChem CID25258192
Molecular FormulaC9H18O8
Molecular Weight254.24 g/mol
Exact Mass254.10
IUPAC Name(1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol
SMILESOCC1[C@@H](O)[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O8/c10-1-2-3(11)5(13)7(15)9(17)8(16)6(14)4(2)12/h2-17H,1H2/t2?,3-,4+,5+,6-,7-,8+,9?
InChIKeyYALOPTXVUSUZOF-SNYCBPTKSA-N
XLogP-4.87
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.24
LogP ≤ 5-4.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol with MolForge

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Related Compounds

(1S,2R,3R,4S,5R,6S)-5,6-bis(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 25167508
(1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol
CID 100995414
3-(hydroxymethyl)-5-methylcyclopentane-1,2,4-triol
CID 123934706
(1R,2S,3R,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 162423103
[(1S,2R,3R,4S,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]azanium chloride
CID 11264099
(1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol
CID 10261988
(1S,2S,3S,4R)-5-(2-hydroxyethyl)cyclopentane-1,2,3,4-tetrol
CID 10535305
(2R)-3-(hydroxymethyl)-5-[(1S)-1-hydroxy-2-methylpropyl]cyclopentane-1,2,4-triol
CID 71058447
(3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
CID 129316474
(1R,2S,3R,4S)-3-(hydroxymethyl)cyclopentane-1,2,4-triol
CID 11412460
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid
CID 71598162
(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol
CID 155801594

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol?
The IUPAC name of (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol (CID 25258192) is (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol.
What is the SMILES notation for (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol?
The canonical SMILES for (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol is OCC1[C@@H](O)[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol?
The InChIKey is YALOPTXVUSUZOF-SNYCBPTKSA-N. The full InChI is InChI=1S/C9H18O8/c10-1-2-3(11)5(13)7(15)9(17)8(16)6(14)4(2)12/h2-17H,1H2/t2?,3-,4+,5+,6-,7-,8+,9?.
What are the key properties of (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol?
(1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol has a molecular weight of 254.24 g/mol, XLogP of -4.87, 1 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol is sourced from PubChem (CID 25258192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).