(4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one

C15H22Br2O5 — CID 11224508

IUPAC(4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one
SMILESCO[C@H]1[C@H](CC=C(Br)Br)CC(=O)O[C@H]1[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C15H22Br2O5/c1-8-12(22-15(2,3)21-8)14-13(19-4)9(5-6-10(16)17)7-11(18)20-14/h6,8-9,12-14H,5,7H2,1-4H3/t8-,9-,12+,13+,14+/m1/s1
InChIKeyUVUHNCPTQSPYBC-IZPVPAKOSA-N
MW442.14 g/mol
LogP3.49
Rot. Bonds4

About (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one

(4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one (PubChem CID 11224508) has the molecular formula C15H22Br2O5 and a molecular weight of 442.14 g/mol. Its IUPAC name is (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one
PubChem CID11224508
Molecular FormulaC15H22Br2O5
Molecular Weight442.14 g/mol
Exact Mass439.98
IUPAC Name(4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one
SMILESCO[C@H]1[C@H](CC=C(Br)Br)CC(=O)O[C@H]1[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C15H22Br2O5/c1-8-12(22-15(2,3)21-8)14-13(19-4)9(5-6-10(16)17)7-11(18)20-14/h6,8-9,12-14H,5,7H2,1-4H3/t8-,9-,12+,13+,14+/m1/s1
InChIKeyUVUHNCPTQSPYBC-IZPVPAKOSA-N
XLogP3.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one with MolForge

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Related Compounds

(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
[(4R,5S)-2,2-dimethyl-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methanol
CID 22887044
(6S)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901822
(3aR,4R,7aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10823446
(3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 11117912
(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064
(3aS,6S)-6,7-dimethoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 46782216
5-methyl-4-prop-2-enyloxolan-2-one
CID 14489431
4-methoxy-3,5-dimethyloxolan-2-one
CID 88984287
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde
CID 22086373

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The IUPAC name of (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one (CID 11224508) is (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one.
What is the SMILES notation for (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The canonical SMILES for (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one is CO[C@H]1[C@H](CC=C(Br)Br)CC(=O)O[C@H]1[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The InChIKey is UVUHNCPTQSPYBC-IZPVPAKOSA-N. The full InChI is InChI=1S/C15H22Br2O5/c1-8-12(22-15(2,3)21-8)14-13(19-4)9(5-6-10(16)17)7-11(18)20-14/h6,8-9,12-14H,5,7H2,1-4H3/t8-,9-,12+,13+,14+/m1/s1.
What are the key properties of (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one?
(4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one has a molecular weight of 442.14 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one is sourced from PubChem (CID 11224508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).