methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate

C21H34O5 — CID 70513544

IUPACmethyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC(=O)[C@](C)(CCCC(C)C(O)CC=C(C)C)OC1
InChIInChI=1S/C21H34O5/c1-15(2)8-10-18(22)16(3)7-6-12-21(4)19(23)11-9-17(14-26-21)13-20(24)25-5/h8,13,16,18,22H,6-7,9-12,14H2,1-5H3/b17-13+/t16?,18?,21-/m0/s1
InChIKeyTTXGXTLZINHZOV-SOPWWHLGSA-N
MW366.50 g/mol
LogP3.75
Rot. Bonds8

About methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate

methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate (PubChem CID 70513544) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate
PubChem CID70513544
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC(=O)[C@](C)(CCCC(C)C(O)CC=C(C)C)OC1
InChIInChI=1S/C21H34O5/c1-15(2)8-10-18(22)16(3)7-6-12-21(4)19(23)11-9-17(14-26-21)13-20(24)25-5/h8,13,16,18,22H,6-7,9-12,14H2,1-5H3/b17-13+/t16?,18?,21-/m0/s1
InChIKeyTTXGXTLZINHZOV-SOPWWHLGSA-N
XLogP3.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate with MolForge

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Launch Full Analysis

Related Compounds

Atranone Q
CID 145721050
Naematolone
CID 20839779
(3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione
CID 23656635
(1R,2R,4E,6R,9S)-6-(Acetyloxy)-2-hydroxy-4,11,11-trimethyl-8-methylenebicyclo(7.2.0)undec-4-ene-3,7-dione
CID 10335298
[(1R,6R,9R,10E,14S)-9-hydroxy-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
CID 76332079
[(2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl] acetate
CID 44379343
ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate
CID 102394761
ethyl 2-[(1R,3S,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate
CID 102395381
Gyrosanolide D
CID 46888447
7,8-dihydroflabellatene B
CID 11416874
(7Z)-10-hydroxy-7,10-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-diene-6,9,15-trione
CID 101827015
Aspericacid A
CID 156582444

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate (CID 70513544) is methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate is COC(=O)/C=C1\CCC(=O)[C@](C)(CCCC(C)C(O)CC=C(C)C)OC1.
What is the InChIKey of methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate?
The InChIKey is TTXGXTLZINHZOV-SOPWWHLGSA-N. The full InChI is InChI=1S/C21H34O5/c1-15(2)8-10-18(22)16(3)7-6-12-21(4)19(23)11-9-17(14-26-21)13-20(24)25-5/h8,13,16,18,22H,6-7,9-12,14H2,1-5H3/b17-13+/t16?,18?,21-/m0/s1.
What are the key properties of methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate?
methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate has a molecular weight of 366.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate is sourced from PubChem (CID 70513544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).