(1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol

C10H13BrO3 — CID 10890645

IUPAC(1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol
SMILESO[C@@H]1[C@H](O)[C@H]2O[C@H]3[C@H](Br)[C@@H]4C[C@H]3[C@H]2[C@H]14
InChIInChI=1S/C10H13BrO3/c11-6-2-1-3-5-4(2)7(12)8(13)10(5)14-9(3)6/h2-10,12-13H,1H2/t2-,3+,4-,5+,6-,7+,8+,9-,10+/m1/s1
InChIKeyRZWDDPQJJUQHJY-ZNOJDRQYSA-N
MW261.12 g/mol
LogP0.13
Rot. Bonds

About (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol

(1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol (PubChem CID 10890645) has the molecular formula C10H13BrO3 and a molecular weight of 261.12 g/mol. Its IUPAC name is (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol.

Molecular Properties

Compound Name(1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol
PubChem CID10890645
Molecular FormulaC10H13BrO3
Molecular Weight261.12 g/mol
Exact Mass260.00
IUPAC Name(1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol
SMILESO[C@@H]1[C@H](O)[C@H]2O[C@H]3[C@H](Br)[C@@H]4C[C@H]3[C@H]2[C@H]14
InChIInChI=1S/C10H13BrO3/c11-6-2-1-3-5-4(2)7(12)8(13)10(5)14-9(3)6/h2-10,12-13H,1H2/t2-,3+,4-,5+,6-,7+,8+,9-,10+/m1/s1
InChIKeyRZWDDPQJJUQHJY-ZNOJDRQYSA-N
XLogP0.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol with MolForge

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Related Compounds

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CID 10654283
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CID 100999144
1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone
CID 177464742
(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 124763737
(1R,2R,3R,4R,6R,7S,8R,9S,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 6976892
(2S,3R,5R,6S)-tricyclo[2.2.1.02,6]heptane-3,5-diol
CID 124541002
(1S,2S,3S,5S,6S,7R)-2-bromo-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
CID 22840737
(1S,2S,3S,5R,6R,7R,8R,9S,10R,11S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol
CID 6542091
(1S,2R,3R,4R,5S,7R,8R,9R,10S)-pentacyclo[6.4.0.02,10.03,7.05,9]dodecan-4-ol
CID 124785036
(1S,2R,3S,4R,5S,7S,8S,9R,10S)-pentacyclo[6.4.0.02,10.03,7.05,9]dodecan-4-ol
CID 98556929
pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-diol
CID 13108252
(1R,2S,4S,5S,6R,9S)-5,9-dibromotricyclo[4.2.1.02,4]nonane
CID 15248260

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol?
The IUPAC name of (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol (CID 10890645) is (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol.
What is the SMILES notation for (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol?
The canonical SMILES for (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol is O[C@@H]1[C@H](O)[C@H]2O[C@H]3[C@H](Br)[C@@H]4C[C@H]3[C@H]2[C@H]14.
What is the InChIKey of (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol?
The InChIKey is RZWDDPQJJUQHJY-ZNOJDRQYSA-N. The full InChI is InChI=1S/C10H13BrO3/c11-6-2-1-3-5-4(2)7(12)8(13)10(5)14-9(3)6/h2-10,12-13H,1H2/t2-,3+,4-,5+,6-,7+,8+,9-,10+/m1/s1.
What are the key properties of (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol?
(1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol has a molecular weight of 261.12 g/mol, XLogP of 0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol is sourced from PubChem (CID 10890645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).