(1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one

C22H34O6 — CID 11246410

IUPAC(1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one
SMILESC=C[C@H](C)[C@@H]1OCCC[C@H]1O[C@H]1CC[C@H]2O[C@H]3CCCO[C@@H]3C[C@]2(C)OC1=O
InChIInChI=1S/C22H34O6/c1-4-14(2)20-16(8-6-12-25-20)26-17-9-10-19-22(3,28-21(17)23)13-18-15(27-19)7-5-11-24-18/h4,14-20H,1,5-13H2,2-3H3/t14-,15-,16+,17-,18+,19+,20-,22-/m0/s1
InChIKeyATJFMECCWNNOLK-IMUPUBGJSA-N
MW394.51 g/mol
LogP3.17
Rot. Bonds4

About (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one

(1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one (PubChem CID 11246410) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one.

Molecular Properties

Compound Name(1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one
PubChem CID11246410
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one
SMILESC=C[C@H](C)[C@@H]1OCCC[C@H]1O[C@H]1CC[C@H]2O[C@H]3CCCO[C@@H]3C[C@]2(C)OC1=O
InChIInChI=1S/C22H34O6/c1-4-14(2)20-16(8-6-12-25-20)26-17-9-10-19-22(3,28-21(17)23)13-18-15(27-19)7-5-11-24-18/h4,14-20H,1,5-13H2,2-3H3/t14-,15-,16+,17-,18+,19+,20-,22-/m0/s1
InChIKeyATJFMECCWNNOLK-IMUPUBGJSA-N
XLogP3.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one?
The IUPAC name of (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one (CID 11246410) is (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one.
What is the SMILES notation for (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one?
The canonical SMILES for (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one is C=C[C@H](C)[C@@H]1OCCC[C@H]1O[C@H]1CC[C@H]2O[C@H]3CCCO[C@@H]3C[C@]2(C)OC1=O.
What is the InChIKey of (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one?
The InChIKey is ATJFMECCWNNOLK-IMUPUBGJSA-N. The full InChI is InChI=1S/C22H34O6/c1-4-14(2)20-16(8-6-12-25-20)26-17-9-10-19-22(3,28-21(17)23)13-18-15(27-19)7-5-11-24-18/h4,14-20H,1,5-13H2,2-3H3/t14-,15-,16+,17-,18+,19+,20-,22-/m0/s1.
What are the key properties of (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one?
(1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one has a molecular weight of 394.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one is sourced from PubChem (CID 11246410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).