(1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene

C39H50O7S2 — CID 11377473

IUPAC(1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene
SMILESC#CC[C@H]1O[C@H]2C[C@H]3O[C@@H](CC4(C)SCCCS4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)OCC
InChIInChI=1S/C39H50O7S2/c1-5-14-30-31(43-27(3)40-6-2)19-20-32-33(44-30)23-34-37(46-32)38(42-26-29-17-11-8-12-18-29)36(41-25-28-15-9-7-10-16-28)35(45-34)24-39(4)47-21-13-22-48-39/h1,7-12,15-20,27,30-38H,6,13-14,21-26H2,2-4H3/t27?,30-,31+,32-,33+,34-,35+,36+,37-,38-/m1/s1
InChIKeyFSVAPMQFJYAPKU-QZPVXBQFSA-N
MW694.96 g/mol
LogP7.17
Rot. Bonds13

About (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene

(1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene (PubChem CID 11377473) has the molecular formula C39H50O7S2 and a molecular weight of 694.96 g/mol. Its IUPAC name is (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene.

Molecular Properties

Compound Name(1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene
PubChem CID11377473
Molecular FormulaC39H50O7S2
Molecular Weight694.96 g/mol
Exact Mass694.30
IUPAC Name(1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene
SMILESC#CC[C@H]1O[C@H]2C[C@H]3O[C@@H](CC4(C)SCCCS4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)OCC
InChIInChI=1S/C39H50O7S2/c1-5-14-30-31(43-27(3)40-6-2)19-20-32-33(44-30)23-34-37(46-32)38(42-26-29-17-11-8-12-18-29)36(41-25-28-15-9-7-10-16-28)35(45-34)24-39(4)47-21-13-22-48-39/h1,7-12,15-20,27,30-38H,6,13-14,21-26H2,2-4H3/t27?,30-,31+,32-,33+,34-,35+,36+,37-,38-/m1/s1
InChIKeyFSVAPMQFJYAPKU-QZPVXBQFSA-N
XLogP7.17
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.96
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene?
The IUPAC name of (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene (CID 11377473) is (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene.
What is the SMILES notation for (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene?
The canonical SMILES for (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene is C#CC[C@H]1O[C@H]2C[C@H]3O[C@@H](CC4(C)SCCCS4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)OCC.
What is the InChIKey of (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene?
The InChIKey is FSVAPMQFJYAPKU-QZPVXBQFSA-N. The full InChI is InChI=1S/C39H50O7S2/c1-5-14-30-31(43-27(3)40-6-2)19-20-32-33(44-30)23-34-37(46-32)38(42-26-29-17-11-8-12-18-29)36(41-25-28-15-9-7-10-16-28)35(45-34)24-39(4)47-21-13-22-48-39/h1,7-12,15-20,27,30-38H,6,13-14,21-26H2,2-4H3/t27?,30-,31+,32-,33+,34-,35+,36+,37-,38-/m1/s1.
What are the key properties of (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene?
(1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene has a molecular weight of 694.96 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S,6S,8R,10S,12R,13S)-13-(1-ethoxyethoxy)-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,5-bis(phenylmethoxy)-12-prop-2-ynyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-ene is sourced from PubChem (CID 11377473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).