(1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one

C18H29BrO4 — CID 167094201

IUPAC(1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one
SMILESCOC1(C(C)(C)C(CBr)C(C)O)C[C@H]2C[C@]23C(=O)OC(C)C13C
InChIInChI=1S/C18H29BrO4/c1-10(20)13(9-19)15(3,4)18(22-6)8-12-7-17(12)14(21)23-11(2)16(17,18)5/h10-13,20H,7-9H2,1-6H3/t10?,11?,12-,13?,16?,17-,18?/m1/s1
InChIKeyAICJERKNASXPCM-SJXQYVRQSA-N
MW389.33 g/mol
LogP3.15
Rot. Bonds5

About (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one

(1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one (PubChem CID 167094201) has the molecular formula C18H29BrO4 and a molecular weight of 389.33 g/mol. Its IUPAC name is (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one.

Molecular Properties

Compound Name(1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one
PubChem CID167094201
Molecular FormulaC18H29BrO4
Molecular Weight389.33 g/mol
Exact Mass388.12
IUPAC Name(1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one
SMILESCOC1(C(C)(C)C(CBr)C(C)O)C[C@H]2C[C@]23C(=O)OC(C)C13C
InChIInChI=1S/C18H29BrO4/c1-10(20)13(9-19)15(3,4)18(22-6)8-12-7-17(12)14(21)23-11(2)16(17,18)5/h10-13,20H,7-9H2,1-6H3/t10?,11?,12-,13?,16?,17-,18?/m1/s1
InChIKeyAICJERKNASXPCM-SJXQYVRQSA-N
XLogP3.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one with MolForge

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Related Compounds

(1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one
CID 167094217
(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
3-(2-methoxy-2-methylpropyl)-3,5-dimethyloxolan-2-one
CID 164773995
(3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid
CID 10585537
3-ethyl-3,4-dimethyloxetan-2-one
CID 87128552
5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one
CID 163139752
(3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one
CID 46832765
5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one
CID 59934874
3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 71401739
4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one
CID 129073905
[(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 10586380
3,3-difluoro-5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]oxolan-2-one
CID 106189900

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one?
The IUPAC name of (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one (CID 167094201) is (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one.
What is the SMILES notation for (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one?
The canonical SMILES for (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one is COC1(C(C)(C)C(CBr)C(C)O)C[C@H]2C[C@]23C(=O)OC(C)C13C.
What is the InChIKey of (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one?
The InChIKey is AICJERKNASXPCM-SJXQYVRQSA-N. The full InChI is InChI=1S/C18H29BrO4/c1-10(20)13(9-19)15(3,4)18(22-6)8-12-7-17(12)14(21)23-11(2)16(17,18)5/h10-13,20H,7-9H2,1-6H3/t10?,11?,12-,13?,16?,17-,18?/m1/s1.
What are the key properties of (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one?
(1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one has a molecular weight of 389.33 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one is sourced from PubChem (CID 167094201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).