[(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate

C15H18BrIO6 — CID 167094211

IUPAC[(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate
SMILESCC1(I)C2C(OC=O)C3OC(=O)[C@H]4CC1(O[C@]2(C)CBr)C3(C)O4
InChIInChI=1S/C15H18BrIO6/c1-12(5-16)9-8(20-6-18)10-14(3)15(23-12,13(9,2)17)4-7(22-14)11(19)21-10/h6-10H,4-5H2,1-3H3/t7-,8?,9?,10?,12-,13?,14?,15?/m1/s1
InChIKeyLFPBBCMXSWUDHX-IVGVNXJPSA-N
MW501.11 g/mol
LogP1.75
Rot. Bonds3

About [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate

[(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate (PubChem CID 167094211) has the molecular formula C15H18BrIO6 and a molecular weight of 501.11 g/mol. Its IUPAC name is [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate.

Molecular Properties

Compound Name[(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate
PubChem CID167094211
Molecular FormulaC15H18BrIO6
Molecular Weight501.11 g/mol
Exact Mass499.93
IUPAC Name[(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate
SMILESCC1(I)C2C(OC=O)C3OC(=O)[C@H]4CC1(O[C@]2(C)CBr)C3(C)O4
InChIInChI=1S/C15H18BrIO6/c1-12(5-16)9-8(20-6-18)10-14(3)15(23-12,13(9,2)17)4-7(22-14)11(19)21-10/h6-10H,4-5H2,1-3H3/t7-,8?,9?,10?,12-,13?,14?,15?/m1/s1
InChIKeyLFPBBCMXSWUDHX-IVGVNXJPSA-N
XLogP1.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.11
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S,11S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one
CID 162768868
(3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one
CID 155929804
(3R,5S,11S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one;(3S,12S,14R)-3-(bromomethyl)-3,5,16-trimethyl-2,7,10,13-tetraoxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecane-6,11-dione
CID 163733832
(3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one
CID 174010598
5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione
CID 102568082
(1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione
CID 12993237
(3aR,6S,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 153365008
[(2R,4S)-4-hydroxy-4-methylpyrrolidin-2-yl] formate
CID 118180473
[(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate
CID 11085259
(4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one
CID 101074063
3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one
CID 106492972
[(1R)-2,2-difluorocyclopropyl] formate
CID 174899794

Frequently Asked Questions

What is the IUPAC name of [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate?
The IUPAC name of [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate (CID 167094211) is [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate.
What is the SMILES notation for [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate?
The canonical SMILES for [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate is CC1(I)C2C(OC=O)C3OC(=O)[C@H]4CC1(O[C@]2(C)CBr)C3(C)O4.
What is the InChIKey of [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate?
The InChIKey is LFPBBCMXSWUDHX-IVGVNXJPSA-N. The full InChI is InChI=1S/C15H18BrIO6/c1-12(5-16)9-8(20-6-18)10-14(3)15(23-12,13(9,2)17)4-7(22-14)11(19)21-10/h6-10H,4-5H2,1-3H3/t7-,8?,9?,10?,12-,13?,14?,15?/m1/s1.
What are the key properties of [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate?
[(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate has a molecular weight of 501.11 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate is sourced from PubChem (CID 167094211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).