(1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol

C10H15ClO5 — CID 162992025

IUPAC(1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
SMILESCO[C@H]1C[C@@H]2[C@H](O)[C@@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23
InChIInChI=1S/C10H15ClO5/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(11)7(4)12/h4-9,12-13H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+/m0/s1
InChIKeyLEJFNTAYIXQPJP-GQSXBWTISA-N
MW250.68 g/mol
LogP-0.32
Rot. Bonds1

About (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol

(1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol (PubChem CID 162992025) has the molecular formula C10H15ClO5 and a molecular weight of 250.68 g/mol. Its IUPAC name is (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol.

Molecular Properties

Compound Name(1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
PubChem CID162992025
Molecular FormulaC10H15ClO5
Molecular Weight250.68 g/mol
Exact Mass250.06
IUPAC Name(1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
SMILESCO[C@H]1C[C@@H]2[C@H](O)[C@@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23
InChIInChI=1S/C10H15ClO5/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(11)7(4)12/h4-9,12-13H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+/m0/s1
InChIKeyLEJFNTAYIXQPJP-GQSXBWTISA-N
XLogP-0.32
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol with MolForge

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Related Compounds

(1S,4S,5R,6S,7S,9R,11S)-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol
CID 162850473
(1R,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
CID 5320906
(2R,3aR,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4,5-diol
CID 10511417
2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14413766
(2S,3R,5S)-2,5-dimethoxyoxolan-3-ol
CID 99988447
(3aS,4R,6R,6aS)-2-methoxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-ol
CID 158856895
(2S,3R,4S,6S)-6-methoxy-2-methyloxane-3,4-diol
CID 12775768
4-methoxy-6,8-dioxabicyclo[3.2.1]octane-1,2,3-triol
CID 19988411
6-methoxy-2,4-dimethyloxan-3-ol
CID 58831559
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017
(2S,3R,4S)-4-amino-6-methoxy-2-methyloxan-3-ol
CID 70527934
(2R,4R,6S)-3,3-difluoro-2-(hydroxymethyl)-6-methoxyoxan-4-ol
CID 54763879

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol?
The IUPAC name of (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol (CID 162992025) is (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol.
What is the SMILES notation for (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol?
The canonical SMILES for (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol is CO[C@H]1C[C@@H]2[C@H](O)[C@@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23.
What is the InChIKey of (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol?
The InChIKey is LEJFNTAYIXQPJP-GQSXBWTISA-N. The full InChI is InChI=1S/C10H15ClO5/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(11)7(4)12/h4-9,12-13H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+/m0/s1.
What are the key properties of (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol?
(1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol has a molecular weight of 250.68 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S,7S,9R,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol is sourced from PubChem (CID 162992025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).