(1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one

C16H25ClO5 — CID 51693978

IUPAC(1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
SMILESCCC[C@H](O)C[C@H]1C[C@H]2O[C@H]2[C@H]2O[C@H]2[C@H](Cl)C(C)(C)C(=O)O1
InChIInChI=1S/C16H25ClO5/c1-4-5-8(18)6-9-7-10-11(21-10)12-13(22-12)14(17)16(2,3)15(19)20-9/h8-14,18H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-/m0/s1
InChIKeyXIDNFNLBSAQIMG-MDRVADGTSA-N
MW332.82 g/mol
LogP2.02
Rot. Bonds4

About (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one

(1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one (PubChem CID 51693978) has the molecular formula C16H25ClO5 and a molecular weight of 332.82 g/mol. Its IUPAC name is (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one.

Molecular Properties

Compound Name(1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
PubChem CID51693978
Molecular FormulaC16H25ClO5
Molecular Weight332.82 g/mol
Exact Mass332.14
IUPAC Name(1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
SMILESCCC[C@H](O)C[C@H]1C[C@H]2O[C@H]2[C@H]2O[C@H]2[C@H](Cl)C(C)(C)C(=O)O1
InChIInChI=1S/C16H25ClO5/c1-4-5-8(18)6-9-7-10-11(21-10)12-13(22-12)14(17)16(2,3)15(19)20-9/h8-14,18H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-/m0/s1
InChIKeyXIDNFNLBSAQIMG-MDRVADGTSA-N
XLogP2.02
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one with MolForge

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Related Compounds

(1S,2S,4S,6S,10S,11S)-10-chloro-6-[(2R)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
CID 38360321
(2R,4S,5E,7S,8R)-4,7,8-trihydroxy-2-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one
CID 95225010
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 57409905
(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one
CID 146682559
(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
CID 10598556
(3S,5R)-5-[(2S)-2,3-dihydroxypropyl]-3-hydroxyoxolan-2-one
CID 11769073
(2S)-1-[(2R,6S)-6-[(2R)-2-hydroxypentyl]piperidin-2-yl]pentan-2-ol
CID 11021533
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate
CID 11161978
1-(3-propyloxiran-2-yl)pentan-2-ol
CID 174645747
(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol
CID 157213334
(2S)-1-[(2S,6S)-6-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-yl]pentan-2-ol
CID 11551163

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one?
The IUPAC name of (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one (CID 51693978) is (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one.
What is the SMILES notation for (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one?
The canonical SMILES for (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one is CCC[C@H](O)C[C@H]1C[C@H]2O[C@H]2[C@H]2O[C@H]2[C@H](Cl)C(C)(C)C(=O)O1.
What is the InChIKey of (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one?
The InChIKey is XIDNFNLBSAQIMG-MDRVADGTSA-N. The full InChI is InChI=1S/C16H25ClO5/c1-4-5-8(18)6-9-7-10-11(21-10)12-13(22-12)14(17)16(2,3)15(19)20-9/h8-14,18H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-/m0/s1.
What are the key properties of (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one?
(1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one has a molecular weight of 332.82 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S,10R,11R)-10-chloro-6-[(2S)-2-hydroxypentyl]-9,9-dimethyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one is sourced from PubChem (CID 51693978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).