(1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one

C18H19BrO3 — CID 102507597

IUPAC(1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@]1(C)C[C@H]2c2cc(Br)ccc2O1
InChIInChI=1S/C18H19BrO3/c1-17(2)8-13(20)16-12-7-18(3,22-15(16)9-17)21-14-5-4-10(19)6-11(12)14/h4-6,12H,7-9H2,1-3H3/t12-,18+/m0/s1
InChIKeyPXLNQYLCRTVYQK-KPZWWZAWSA-N
MW363.25 g/mol
LogP4.70
Rot. Bonds

About (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one

(1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one (PubChem CID 102507597) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one.

Molecular Properties

Compound Name(1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one
PubChem CID102507597
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name(1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@]1(C)C[C@H]2c2cc(Br)ccc2O1
InChIInChI=1S/C18H19BrO3/c1-17(2)8-13(20)16-12-7-18(3,22-15(16)9-17)21-14-5-4-10(19)6-11(12)14/h4-6,12H,7-9H2,1-3H3/t12-,18+/m0/s1
InChIKeyPXLNQYLCRTVYQK-KPZWWZAWSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one with MolForge

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Related Compounds

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CID 102223154
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
(4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine
CID 104947179
(3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
CID 703375
(4S)-6-bromo-2',4',4'-trimethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine
CID 106664675
6-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 114710156
(4S)-6-bromo-4',4'-dimethylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-amine
CID 104947142
6-bromo-2,2-diethyl-3,4-dihydrochromen-4-amine
CID 114709977
9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 102294804
6-bromo-N-ethyl-2-methyl-2-(1-methylcyclopropyl)-3,4-dihydrochromen-4-amine
CID 114713374
methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 11002036

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one?
The IUPAC name of (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one (CID 102507597) is (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one.
What is the SMILES notation for (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one?
The canonical SMILES for (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one is CC1(C)CC(=O)C2=C(C1)O[C@]1(C)C[C@H]2c2cc(Br)ccc2O1.
What is the InChIKey of (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one?
The InChIKey is PXLNQYLCRTVYQK-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-17(2)8-13(20)16-12-7-18(3,22-15(16)9-17)21-14-5-4-10(19)6-11(12)14/h4-6,12H,7-9H2,1-3H3/t12-,18+/m0/s1.
What are the key properties of (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one?
(1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one has a molecular weight of 363.25 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one is sourced from PubChem (CID 102507597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).