(1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol

C36H58O11 — CID 11542031

IUPAC(1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol
SMILESCOc1ccc(COC[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@]3(C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CCO)O4)O3)CC[C@@H]2OC)cc1
InChIInChI=1S/C36H58O11/c1-23-12-15-36(46-32(23)20-27(39)18-26(38)19-30-7-5-6-29(45-30)14-17-37)16-13-31(43-4)35(47-36)34(41)33(40)24(2)21-44-22-25-8-10-28(42-3)11-9-25/h8-12,15,23-24,26-27,29-35,37-41H,5-7,13-14,16-22H2,1-4H3/t23-,24-,26-,27-,29+,30-,31-,32+,33-,34-,35-,36-/m0/s1
InChIKeyMYBLEOQCYTXSCT-CXZCAJLXSA-N
MW666.85 g/mol
LogP3.26
Rot. Bonds17

About (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol

(1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol (PubChem CID 11542031) has the molecular formula C36H58O11 and a molecular weight of 666.85 g/mol. Its IUPAC name is (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol
PubChem CID11542031
Molecular FormulaC36H58O11
Molecular Weight666.85 g/mol
Exact Mass666.40
IUPAC Name(1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol
SMILESCOc1ccc(COC[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@]3(C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CCO)O4)O3)CC[C@@H]2OC)cc1
InChIInChI=1S/C36H58O11/c1-23-12-15-36(46-32(23)20-27(39)18-26(38)19-30-7-5-6-29(45-30)14-17-37)16-13-31(43-4)35(47-36)34(41)33(40)24(2)21-44-22-25-8-10-28(42-3)11-9-25/h8-12,15,23-24,26-27,29-35,37-41H,5-7,13-14,16-22H2,1-4H3/t23-,24-,26-,27-,29+,30-,31-,32+,33-,34-,35-,36-/m0/s1
InChIKeyMYBLEOQCYTXSCT-CXZCAJLXSA-N
XLogP3.26
TPSA156.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol?
The IUPAC name of (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol (CID 11542031) is (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol.
What is the SMILES notation for (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol?
The canonical SMILES for (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol is COc1ccc(COC[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@]3(C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CCO)O4)O3)CC[C@@H]2OC)cc1.
What is the InChIKey of (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol?
The InChIKey is MYBLEOQCYTXSCT-CXZCAJLXSA-N. The full InChI is InChI=1S/C36H58O11/c1-23-12-15-36(46-32(23)20-27(39)18-26(38)19-30-7-5-6-29(45-30)14-17-37)16-13-31(43-4)35(47-36)34(41)33(40)24(2)21-44-22-25-8-10-28(42-3)11-9-25/h8-12,15,23-24,26-27,29-35,37-41H,5-7,13-14,16-22H2,1-4H3/t23-,24-,26-,27-,29+,30-,31-,32+,33-,34-,35-,36-/m0/s1.
What are the key properties of (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol?
(1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol has a molecular weight of 666.85 g/mol, XLogP of 3.26, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1-[(2R,3S,6R,8R,9S)-8-[(2S,4S)-2,4-dihydroxy-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3-methylbutane-1,2-diol is sourced from PubChem (CID 11542031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).