(E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol

C21H34O4 — CID 10689230

IUPAC(E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol
SMILESC/C=C(\CC)CC[C@H](O)[C@@]1(C)CC[C@]2(CC=C[C@]3(CCCCO3)O2)O1
InChIInChI=1S/C21H34O4/c1-4-17(5-2)9-10-18(22)19(3)14-15-21(24-19)13-8-12-20(25-21)11-6-7-16-23-20/h4,8,12,18,22H,5-7,9-11,13-16H2,1-3H3/b17-4+/t18-,19+,20-,21+/m0/s1
InChIKeyGBJDZONTTRYYMB-ZGGUPHRBSA-N
MW350.50 g/mol
LogP4.62
Rot. Bonds5

About (E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol

(E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol (PubChem CID 10689230) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol.

Molecular Properties

Compound Name(E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol
PubChem CID10689230
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol
SMILESC/C=C(\CC)CC[C@H](O)[C@@]1(C)CC[C@]2(CC=C[C@]3(CCCCO3)O2)O1
InChIInChI=1S/C21H34O4/c1-4-17(5-2)9-10-18(22)19(3)14-15-21(24-19)13-8-12-20(25-21)11-6-7-16-23-20/h4,8,12,18,22H,5-7,9-11,13-16H2,1-3H3/b17-4+/t18-,19+,20-,21+/m0/s1
InChIKeyGBJDZONTTRYYMB-ZGGUPHRBSA-N
XLogP4.62
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol?
The IUPAC name of (E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol (CID 10689230) is (E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol.
What is the SMILES notation for (E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol?
The canonical SMILES for (E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol is C/C=C(\CC)CC[C@H](O)[C@@]1(C)CC[C@]2(CC=C[C@]3(CCCCO3)O2)O1.
What is the InChIKey of (E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol?
The InChIKey is GBJDZONTTRYYMB-ZGGUPHRBSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-17(5-2)9-10-18(22)19(3)14-15-21(24-19)13-8-12-20(25-21)11-6-7-16-23-20/h4,8,12,18,22H,5-7,9-11,13-16H2,1-3H3/b17-4+/t18-,19+,20-,21+/m0/s1.
What are the key properties of (E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol?
(E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol has a molecular weight of 350.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol is sourced from PubChem (CID 10689230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).