(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

C31H68O12 — CID 159414680

IUPAC(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
SMILESCC(C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H]([C@H](O)[C@H](O)CC(C)(C)C)[C@H](O)CO.C[C@H](CO)[C@H](O)[C@@H](O)CC(C)(C)C
InChIInChI=1S/C11H24O4.C10H22O5.C10H22O3/c1-7(9(14)6-12)10(15)8(13)5-11(2,3)4;1-10(2,3)4-6(12)8(14)9(15)7(13)5-11;1-7(6-11)9(13)8(12)5-10(2,3)4/h7-10,12-15H,5-6H2,1-4H3;6-9,11-15H,4-5H2,1-3H3;7-9,11-13H,5-6H2,1-4H3/t7-,8-,9-,10+;6-,7+,8+,9+;7-,8+,9+/m101/s1
InChIKeyLPAAHHIRUDHVHI-WWHURNSCSA-N
MW632.87 g/mol
LogP-0.23
Rot. Bonds14

About (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

(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 (PubChem CID 159414680) has the molecular formula C31H68O12 and a molecular weight of 632.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159414680
Molecular FormulaC31H68O12
Molecular Weight632.87 g/mol
Exact Mass632.47
IUPAC Name(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
SMILESCC(C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H]([C@H](O)[C@H](O)CC(C)(C)C)[C@H](O)CO.C[C@H](CO)[C@H](O)[C@@H](O)CC(C)(C)C
InChIInChI=1S/C11H24O4.C10H22O5.C10H22O3/c1-7(9(14)6-12)10(15)8(13)5-11(2,3)4;1-10(2,3)4-6(12)8(14)9(15)7(13)5-11;1-7(6-11)9(13)8(12)5-10(2,3)4/h7-10,12-15H,5-6H2,1-4H3;6-9,11-15H,4-5H2,1-3H3;7-9,11-13H,5-6H2,1-4H3/t7-,8-,9-,10+;6-,7+,8+,9+;7-,8+,9+/m101/s1
InChIKeyLPAAHHIRUDHVHI-WWHURNSCSA-N
XLogP-0.23
TPSA242.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 5-0.23
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
CID 88965290
(2S,3S,4S,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol
CID 58201913
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
4-methylhexane-1,2,3,5,6-pentol
CID 157441175
(2S,3R,4S,5R)-7,7-dimethyloctane-2,3,4,5-tetrol
CID 58202019
3,4-dimethylpentane-1,2,5-triol
CID 91805402
CID 87266813
CID 87266813
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H]([C@H](O)[C@H](O)CC(C)(C)C)[C@H](O)CO.C[C@H](CO)[C@H](O)[C@@H](O)CC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is LPAAHHIRUDHVHI-WWHURNSCSA-N. The full InChI is InChI=1S/C11H24O4.C10H22O5.C10H22O3/c1-7(9(14)6-12)10(15)8(13)5-11(2,3)4;1-10(2,3)4-6(12)8(14)9(15)7(13)5-11;1-7(6-11)9(13)8(12)5-10(2,3)4/h7-10,12-15H,5-6H2,1-4H3;6-9,11-15H,4-5H2,1-3H3;7-9,11-13H,5-6H2,1-4H3/t7-,8-,9-,10+;6-,7+,8+,9+;7-,8+,9+/m101/s1.
What are the key properties of (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?
(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 has a molecular weight of 632.87 g/mol, XLogP of -0.23, 14 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159414680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).