[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate

C18H34O7 — CID 101479757

IUPAC[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12(19)25-18-16(23)14(21)13(20)15(22)17(18)24/h13-18,20-24H,2-11H2,1H3/t13?,14-,15+,16-,17-,18?/m0/s1
InChIKeyFACMUKKSXLFWBT-BXIRMQGWSA-N
MW362.46 g/mol
LogP0.64
Rot. Bonds11

About [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate (PubChem CID 101479757) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate.

Molecular Properties

Compound Name[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
PubChem CID101479757
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12(19)25-18-16(23)14(21)13(20)15(22)17(18)24/h13-18,20-24H,2-11H2,1H3/t13?,14-,15+,16-,17-,18?/m0/s1
InChIKeyFACMUKKSXLFWBT-BXIRMQGWSA-N
XLogP0.64
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate with MolForge

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Related Compounds

[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
cyclopropyl decanoate
CID 154321154
[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate
CID 163106521
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
cyclobutyl pentadecanoate
CID 46229794
[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
CID 54076031
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate
CID 59971088
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate?
The IUPAC name of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate (CID 101479757) is [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate.
What is the SMILES notation for [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate?
The canonical SMILES for [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate is CCCCCCCCCCCC(=O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate?
The InChIKey is FACMUKKSXLFWBT-BXIRMQGWSA-N. The full InChI is InChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12(19)25-18-16(23)14(21)13(20)15(22)17(18)24/h13-18,20-24H,2-11H2,1H3/t13?,14-,15+,16-,17-,18?/m0/s1.
What are the key properties of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate?
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate has a molecular weight of 362.46 g/mol, XLogP of 0.64, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate is sourced from PubChem (CID 101479757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).