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

C21H34O5 — CID 56994162

IUPACmethyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate
SMILESCOC(=O)C=C1CCC(=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/t16?,18?,21-/m0/s1
InChIKeyTTXGXTLZINHZOV-IAYYMHMVSA-N
MW366.50 g/mol
LogP3.75
Rot. Bonds8

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

methyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate (PubChem CID 56994162) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate
PubChem CID56994162
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate
SMILESCOC(=O)C=C1CCC(=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/t16?,18?,21-/m0/s1
InChIKeyTTXGXTLZINHZOV-IAYYMHMVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate?
The IUPAC name of methyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate (CID 56994162) is methyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate.
What is the SMILES notation for methyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate?
The canonical SMILES for methyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate is COC(=O)C=C1CCC(=O)[C@](C)(CCCC(C)C(O)CC=C(C)C)OC1.
What is the InChIKey of methyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate?
The InChIKey is TTXGXTLZINHZOV-IAYYMHMVSA-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/t16?,18?,21-/m0/s1.
What are the key properties of methyl 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate?
methyl 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 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetate is sourced from PubChem (CID 56994162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).