(1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one

C33H50O11 — CID 155539389

IUPAC(1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one
SMILESC/C=C/C/C(C)=C\[C@@H]1OC(=O)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)/C=C/C[C@H](OC)/C(C)=C/[C@@H](C)C[C@H]2C=C[C@H]1OO2
InChIInChI=1S/C33H50O11/c1-7-8-10-20(2)17-27-26-14-13-24(43-44-26)16-21(3)15-22(4)25(38-5)12-9-11-23(18-29(35)41-27)40-33-31(37)32(39-6)30(36)28(19-34)42-33/h7-9,11,13-15,17,21,23-28,30-34,36-37H,10,12,16,18-19H2,1-6H3/b8-7+,11-9+,20-17-,22-15+/t21-,23-,24-,25+,26-,27+,28-,30-,31-,32+,33-/m1/s1
InChIKeyCQLLFSOVOHCWRU-SZIPKRNLSA-N
MW622.75 g/mol
LogP3.24
Rot. Bonds8

About (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one

(1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one (PubChem CID 155539389) has the molecular formula C33H50O11 and a molecular weight of 622.75 g/mol. Its IUPAC name is (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one.

Molecular Properties

Compound Name(1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one
PubChem CID155539389
Molecular FormulaC33H50O11
Molecular Weight622.75 g/mol
Exact Mass622.34
IUPAC Name(1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one
SMILESC/C=C/C/C(C)=C\[C@@H]1OC(=O)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)/C=C/C[C@H](OC)/C(C)=C/[C@@H](C)C[C@H]2C=C[C@H]1OO2
InChIInChI=1S/C33H50O11/c1-7-8-10-20(2)17-27-26-14-13-24(43-44-26)16-21(3)15-22(4)25(38-5)12-9-11-23(18-29(35)41-27)40-33-31(37)32(39-6)30(36)28(19-34)42-33/h7-9,11,13-15,17,21,23-28,30-34,36-37H,10,12,16,18-19H2,1-6H3/b8-7+,11-9+,20-17-,22-15+/t21-,23-,24-,25+,26-,27+,28-,30-,31-,32+,33-/m1/s1
InChIKeyCQLLFSOVOHCWRU-SZIPKRNLSA-N
XLogP3.24
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one?
The IUPAC name of (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one (CID 155539389) is (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one.
What is the SMILES notation for (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one?
The canonical SMILES for (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one is C/C=C/C/C(C)=C\[C@@H]1OC(=O)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)/C=C/C[C@H](OC)/C(C)=C/[C@@H](C)C[C@H]2C=C[C@H]1OO2.
What is the InChIKey of (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one?
The InChIKey is CQLLFSOVOHCWRU-SZIPKRNLSA-N. The full InChI is InChI=1S/C33H50O11/c1-7-8-10-20(2)17-27-26-14-13-24(43-44-26)16-21(3)15-22(4)25(38-5)12-9-11-23(18-29(35)41-27)40-33-31(37)32(39-6)30(36)28(19-34)42-33/h7-9,11,13-15,17,21,23-28,30-34,36-37H,10,12,16,18-19H2,1-6H3/b8-7+,11-9+,20-17-,22-15+/t21-,23-,24-,25+,26-,27+,28-,30-,31-,32+,33-/m1/s1.
What are the key properties of (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one?
(1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one has a molecular weight of 622.75 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7E,10S,11E,13S,15S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10-methoxy-11,13-dimethyl-2-[(1Z,4E)-2-methylhexa-1,4-dienyl]-3,16,17-trioxabicyclo[13.2.2]nonadeca-7,11,18-trien-4-one is sourced from PubChem (CID 155539389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).