(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid

C15H26O5 — CID 59891890

IUPAC(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid
SMILESC=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C15H26O5/c1-6-7-9(2)13(19)10(3)14(20)15(4,5)11(16)8-12(17)18/h6,9-11,13,16,19H,1,7-8H2,2-5H3,(H,17,18)/t9-,10+,11-,13-/m0/s1
InChIKeyLRYFPAXIIMKYJS-NOHGZBONSA-N
MW286.37 g/mol
LogP1.63
Rot. Bonds9

About (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid

(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid (PubChem CID 59891890) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid.

Molecular Properties

Compound Name(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid
PubChem CID59891890
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid
SMILESC=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C15H26O5/c1-6-7-9(2)13(19)10(3)14(20)15(4,5)11(16)8-12(17)18/h6,9-11,13,16,19H,1,7-8H2,2-5H3,(H,17,18)/t9-,10+,11-,13-/m0/s1
InChIKeyLRYFPAXIIMKYJS-NOHGZBONSA-N
XLogP1.63
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
CID 163057760
(5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid
CID 11824170
praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one
CID 159779227
(3S,6R,7S,8S,16S)-3,7-dihydroxy-4,4,8,12,16-pentamethyl-5-oxo-6-prop-2-enyl-17-pyridin-2-ylheptadec-12-enoic acid
CID 90890138
(7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
CID 87331816
2,2,4,5,6-pentamethyl-3-oxonon-8-enal
CID 20767031
[(1Z,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoate
CID 177408531
(Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal
CID 88941998
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
2,2,4-trimethylhept-6-en-3-one
CID 130027108
pent-4-en-2-ylcarbamic acid
CID 146626901
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid?
The IUPAC name of (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid (CID 59891890) is (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid.
What is the SMILES notation for (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid?
The canonical SMILES for (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid is C=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid?
The InChIKey is LRYFPAXIIMKYJS-NOHGZBONSA-N. The full InChI is InChI=1S/C15H26O5/c1-6-7-9(2)13(19)10(3)14(20)15(4,5)11(16)8-12(17)18/h6,9-11,13,16,19H,1,7-8H2,2-5H3,(H,17,18)/t9-,10+,11-,13-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid?
(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid is sourced from PubChem (CID 59891890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).