(1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione

C18H22Br2O6 — CID 134151893

IUPAC(1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione
SMILESC[C@@H]1[C@@H]2OC3=C(C(=O)OC3(Br)CBr)C(=O)[C@@]1(C)[C@@H]1CCCC[C@@]1(O)[C@@H]2O
InChIInChI=1S/C18H22Br2O6/c1-8-11-13(22)17(24)6-4-3-5-9(17)16(8,2)12(21)10-14(25-11)18(20,7-19)26-15(10)23/h8-9,11,13,22,24H,3-7H2,1-2H3/t8-,9+,11+,13-,16-,17+,18?/m1/s1
InChIKeyMTNQDVZANVJBAZ-KDADCSRZSA-N
MW494.18 g/mol
LogP2.19
Rot. Bonds1

About (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione

(1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione (PubChem CID 134151893) has the molecular formula C18H22Br2O6 and a molecular weight of 494.18 g/mol. Its IUPAC name is (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione.

Molecular Properties

Compound Name(1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione
PubChem CID134151893
Molecular FormulaC18H22Br2O6
Molecular Weight494.18 g/mol
Exact Mass491.98
IUPAC Name(1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione
SMILESC[C@@H]1[C@@H]2OC3=C(C(=O)OC3(Br)CBr)C(=O)[C@@]1(C)[C@@H]1CCCC[C@@]1(O)[C@@H]2O
InChIInChI=1S/C18H22Br2O6/c1-8-11-13(22)17(24)6-4-3-5-9(17)16(8,2)12(21)10-14(25-11)18(20,7-19)26-15(10)23/h8-9,11,13,22,24H,3-7H2,1-2H3/t8-,9+,11+,13-,16-,17+,18?/m1/s1
InChIKeyMTNQDVZANVJBAZ-KDADCSRZSA-N
XLogP2.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.18
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione?
The IUPAC name of (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione (CID 134151893) is (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione.
What is the SMILES notation for (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione?
The canonical SMILES for (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione is C[C@@H]1[C@@H]2OC3=C(C(=O)OC3(Br)CBr)C(=O)[C@@]1(C)[C@@H]1CCCC[C@@]1(O)[C@@H]2O.
What is the InChIKey of (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione?
The InChIKey is MTNQDVZANVJBAZ-KDADCSRZSA-N. The full InChI is InChI=1S/C18H22Br2O6/c1-8-11-13(22)17(24)6-4-3-5-9(17)16(8,2)12(21)10-14(25-11)18(20,7-19)26-15(10)23/h8-9,11,13,22,24H,3-7H2,1-2H3/t8-,9+,11+,13-,16-,17+,18?/m1/s1.
What are the key properties of (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione?
(1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione has a molecular weight of 494.18 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione is sourced from PubChem (CID 134151893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).