(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one

C18H30O5 — CID 101411304

IUPAC(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
SMILESCCCCC[C@@H]1CCC[C@@]2(C)O[C@H]3[C@@H](O)CC(=O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C18H30O5/c1-3-4-5-7-12-8-6-9-18(2)15(21-12)11-14-17(23-18)13(19)10-16(20)22-14/h12-15,17,19H,3-11H2,1-2H3/t12-,13+,14-,15+,17+,18-/m1/s1
InChIKeyJVTGKILQBIUADU-IFWMIRRMSA-N
MW326.43 g/mol
LogP2.73
Rot. Bonds4

About (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one

(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one (PubChem CID 101411304) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one.

Molecular Properties

Compound Name(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
PubChem CID101411304
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
SMILESCCCCC[C@@H]1CCC[C@@]2(C)O[C@H]3[C@@H](O)CC(=O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C18H30O5/c1-3-4-5-7-12-8-6-9-18(2)15(21-12)11-14-17(23-18)13(19)10-16(20)22-14/h12-15,17,19H,3-11H2,1-2H3/t12-,13+,14-,15+,17+,18-/m1/s1
InChIKeyJVTGKILQBIUADU-IFWMIRRMSA-N
XLogP2.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one with MolForge

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Launch Full Analysis

Related Compounds

Botcinin H
CID 11529345
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379548
methyl 2-[(1R,4S,5R)-4-(5-hydroxy-4-methylpentyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
CID 44378877
(8-Acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl) 4-hydroxyoctanoate
CID 73069984
Scleroketide B
CID 170990578
Glucopyranosyl-arabinonic acid
CID 21099559
Galactosylgluconic acid
CID 66793908
5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 68754994
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 90816302
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 91069511
4-Glucosylgluconic acid
CID 129675623

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one?
The IUPAC name of (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one (CID 101411304) is (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one.
What is the SMILES notation for (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one?
The canonical SMILES for (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one is CCCCC[C@@H]1CCC[C@@]2(C)O[C@H]3[C@@H](O)CC(=O)O[C@@H]3C[C@@H]2O1.
What is the InChIKey of (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one?
The InChIKey is JVTGKILQBIUADU-IFWMIRRMSA-N. The full InChI is InChI=1S/C18H30O5/c1-3-4-5-7-12-8-6-9-18(2)15(21-12)11-14-17(23-18)13(19)10-16(20)22-14/h12-15,17,19H,3-11H2,1-2H3/t12-,13+,14-,15+,17+,18-/m1/s1.
What are the key properties of (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one?
(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one has a molecular weight of 326.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one is sourced from PubChem (CID 101411304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).