(10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol

C43H64O7Si — CID 90925694

IUPAC(10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol
SMILESC#CC[C@@H]1C=C[C@H](OC)[C@@H](CCCC(=C)CC(O)C=CC[C@H](OCc2ccc(OC)cc2)[C@H](C=C[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C43H64O7Si/c1-11-14-37-23-25-39(46-8)41(49-37)18-12-15-32(2)29-35(44)16-13-17-40(48-31-34-19-21-36(45-7)22-20-34)42(50-51(9,10)43(4,5)6)26-24-38-30-33(3)27-28-47-38/h1,13,16,19-27,35,37-42,44H,2,12,14-15,17-18,28-31H2,3-10H3/t35?,37-,38-,39+,40+,41-,42+/m1/s1
InChIKeyVTZRIYWIDUPHSJ-OWGOJCTOSA-N
MW721.06 g/mol
LogP9.05
Rot. Bonds20

About (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol

(10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol (PubChem CID 90925694) has the molecular formula C43H64O7Si and a molecular weight of 721.06 g/mol. Its IUPAC name is (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol.

Molecular Properties

Compound Name(10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol
PubChem CID90925694
Molecular FormulaC43H64O7Si
Molecular Weight721.06 g/mol
Exact Mass720.44
IUPAC Name(10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol
SMILESC#CC[C@@H]1C=C[C@H](OC)[C@@H](CCCC(=C)CC(O)C=CC[C@H](OCc2ccc(OC)cc2)[C@H](C=C[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C43H64O7Si/c1-11-14-37-23-25-39(46-8)41(49-37)18-12-15-32(2)29-35(44)16-13-17-40(48-31-34-19-21-36(45-7)22-20-34)42(50-51(9,10)43(4,5)6)26-24-38-30-33(3)27-28-47-38/h1,13,16,19-27,35,37-42,44H,2,12,14-15,17-18,28-31H2,3-10H3/t35?,37-,38-,39+,40+,41-,42+/m1/s1
InChIKeyVTZRIYWIDUPHSJ-OWGOJCTOSA-N
XLogP9.05
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.06
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol?
The IUPAC name of (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol (CID 90925694) is (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol.
What is the SMILES notation for (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol?
The canonical SMILES for (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol is C#CC[C@@H]1C=C[C@H](OC)[C@@H](CCCC(=C)CC(O)C=CC[C@H](OCc2ccc(OC)cc2)[C@H](C=C[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol?
The InChIKey is VTZRIYWIDUPHSJ-OWGOJCTOSA-N. The full InChI is InChI=1S/C43H64O7Si/c1-11-14-37-23-25-39(46-8)41(49-37)18-12-15-32(2)29-35(44)16-13-17-40(48-31-34-19-21-36(45-7)22-20-34)42(50-51(9,10)43(4,5)6)26-24-38-30-33(3)27-28-47-38/h1,13,16,19-27,35,37-42,44H,2,12,14-15,17-18,28-31H2,3-10H3/t35?,37-,38-,39+,40+,41-,42+/m1/s1.
What are the key properties of (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol?
(10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol has a molecular weight of 721.06 g/mol, XLogP of 9.05, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol is sourced from PubChem (CID 90925694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).