(1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione

C16H18Br2O6 — CID 23231702

IUPAC(1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione
SMILESCOC1(OC)C(=O)[C@@H]2[C@@H]3[C@@H]4[C@@H]1[C@H]1[C@@H](C(=O)C4(OC)OC)[C@@]3(Br)[C@@]12Br
InChIInChI=1S/C16H18Br2O6/c1-21-15(22-2)7-5-10-12(20)16(23-3,24-4)8(7)6-9(11(15)19)13(5,17)14(6,10)18/h5-10H,1-4H3/t5-,6-,7-,8+,9-,10-,13+,14+/m0/s1
InChIKeyBTKRCAHGAPLIMK-NDEKGWEHSA-N
MW466.12 g/mol
LogP1.14
Rot. Bonds4

About (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione

(1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione (PubChem CID 23231702) has the molecular formula C16H18Br2O6 and a molecular weight of 466.12 g/mol. Its IUPAC name is (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione.

Molecular Properties

Compound Name(1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione
PubChem CID23231702
Molecular FormulaC16H18Br2O6
Molecular Weight466.12 g/mol
Exact Mass463.95
IUPAC Name(1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione
SMILESCOC1(OC)C(=O)[C@@H]2[C@@H]3[C@@H]4[C@@H]1[C@H]1[C@@H](C(=O)C4(OC)OC)[C@@]3(Br)[C@@]12Br
InChIInChI=1S/C16H18Br2O6/c1-21-15(22-2)7-5-10-12(20)16(23-3,24-4)8(7)6-9(11(15)19)13(5,17)14(6,10)18/h5-10H,1-4H3/t5-,6-,7-,8+,9-,10-,13+,14+/m0/s1
InChIKeyBTKRCAHGAPLIMK-NDEKGWEHSA-N
XLogP1.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.12
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione with MolForge

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Related Compounds

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4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one
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CID 134989142
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CID 101360973
(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
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(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
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CID 10247945
2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one
CID 6425382
dimethyl (1S,6R)-7-methyl-7-(1-methylcycloprop-2-en-1-yl)-3,4-diazabicyclo[4.1.0]hepta-2,4-diene-2,5-dicarboxylate
CID 101162357
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
(1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione?
The IUPAC name of (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione (CID 23231702) is (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione.
What is the SMILES notation for (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione?
The canonical SMILES for (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione is COC1(OC)C(=O)[C@@H]2[C@@H]3[C@@H]4[C@@H]1[C@H]1[C@@H](C(=O)C4(OC)OC)[C@@]3(Br)[C@@]12Br.
What is the InChIKey of (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione?
The InChIKey is BTKRCAHGAPLIMK-NDEKGWEHSA-N. The full InChI is InChI=1S/C16H18Br2O6/c1-21-15(22-2)7-5-10-12(20)16(23-3,24-4)8(7)6-9(11(15)19)13(5,17)14(6,10)18/h5-10H,1-4H3/t5-,6-,7-,8+,9-,10-,13+,14+/m0/s1.
What are the key properties of (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione?
(1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione has a molecular weight of 466.12 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5S,8R,9S,10S)-3,4-dibromo-7,7,12,12-tetramethoxypentacyclo[6.4.0.02,5.03,10.04,9]dodecane-6,11-dione is sourced from PubChem (CID 23231702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).