(2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol

C10H22O5 — CID 58201913

IUPAC(2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol
SMILESCC(C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C10H22O5/c1-10(2,3)4-6(12)8(14)9(15)7(13)5-11/h6-9,11-15H,4-5H2,1-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyDRWJVJKHCNEJKP-JBDRJPRFSA-N
MW222.28 g/mol
LogP-1.14
Rot. Bonds5

About (2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol

(2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol (PubChem CID 58201913) has the molecular formula C10H22O5 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol
PubChem CID58201913
Molecular FormulaC10H22O5
Molecular Weight222.28 g/mol
Exact Mass222.15
IUPAC Name(2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol
SMILESCC(C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C10H22O5/c1-10(2,3)4-6(12)8(14)9(15)7(13)5-11/h6-9,11-15H,4-5H2,1-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyDRWJVJKHCNEJKP-JBDRJPRFSA-N
XLogP-1.14
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol;(2R,3S,4S)-2,6,6-trimethylheptane-1,3,4-triol;(2S,3R,4S,5R)-3,7,7-trimethyloctane-1,2,4,5-tetrol
CID 159414680
(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
CID 88965290
(2S,3R,4S,5R)-7,7-dimethyloctane-2,3,4,5-tetrol
CID 58202019
(2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 158494943
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(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;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
CID 87266813
CID 87266813

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol?
The IUPAC name of (2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol (CID 58201913) is (2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol.
What is the SMILES notation for (2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol?
The canonical SMILES for (2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol is CC(C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol?
The InChIKey is DRWJVJKHCNEJKP-JBDRJPRFSA-N. The full InChI is InChI=1S/C10H22O5/c1-10(2,3)4-6(12)8(14)9(15)7(13)5-11/h6-9,11-15H,4-5H2,1-3H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol?
(2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol has a molecular weight of 222.28 g/mol, XLogP of -1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol is sourced from PubChem (CID 58201913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).