(1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

C31H52O10 — CID 10371085

IUPAC(1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
SMILESCC/C=C/C=C/CC[C@]1(C)C[C@H](O)[C@H](C)CC[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)C[C@@](O)(CC(=O)O1)O2
InChIInChI=1S/C31H52O10/c1-7-8-9-10-11-12-15-30(4)18-24(32)20(2)13-14-22-16-23(17-31(35,40-22)19-25(33)41-30)39-29-28(37-6)26(34)27(36-5)21(3)38-29/h8-11,20-24,26-29,32,34-35H,7,12-19H2,1-6H3/b9-8+,11-10+/t20-,21+,22+,23-,24+,26-,27+,28-,29+,30-,31+/m1/s1
InChIKeyYYWHCGARYFKWST-ATGQZWQESA-N
MW584.75 g/mol
LogP3.55
Rot. Bonds9

About (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

(1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (PubChem CID 10371085) has the molecular formula C31H52O10 and a molecular weight of 584.75 g/mol. Its IUPAC name is (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.

Molecular Properties

Compound Name(1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
PubChem CID10371085
Molecular FormulaC31H52O10
Molecular Weight584.75 g/mol
Exact Mass584.36
IUPAC Name(1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
SMILESCC/C=C/C=C/CC[C@]1(C)C[C@H](O)[C@H](C)CC[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)C[C@@](O)(CC(=O)O1)O2
InChIInChI=1S/C31H52O10/c1-7-8-9-10-11-12-15-30(4)18-24(32)20(2)13-14-22-16-23(17-31(35,40-22)19-25(33)41-30)39-29-28(37-6)26(34)27(36-5)21(3)38-29/h8-11,20-24,26-29,32,34-35H,7,12-19H2,1-6H3/b9-8+,11-10+/t20-,21+,22+,23-,24+,26-,27+,28-,29+,30-,31+/m1/s1
InChIKeyYYWHCGARYFKWST-ATGQZWQESA-N
XLogP3.55
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.75
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The IUPAC name of (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (CID 10371085) is (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.
What is the SMILES notation for (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The canonical SMILES for (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is CC/C=C/C=C/CC[C@]1(C)C[C@H](O)[C@H](C)CC[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)C[C@@](O)(CC(=O)O1)O2.
What is the InChIKey of (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The InChIKey is YYWHCGARYFKWST-ATGQZWQESA-N. The full InChI is InChI=1S/C31H52O10/c1-7-8-9-10-11-12-15-30(4)18-24(32)20(2)13-14-22-16-23(17-31(35,40-22)19-25(33)41-30)39-29-28(37-6)26(34)27(36-5)21(3)38-29/h8-11,20-24,26-29,32,34-35H,7,12-19H2,1-6H3/b9-8+,11-10+/t20-,21+,22+,23-,24+,26-,27+,28-,29+,30-,31+/m1/s1.
What are the key properties of (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
(1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one has a molecular weight of 584.75 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,8R,11S,13R)-1,7-dihydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8-dimethyl-5-[(3E,5E)-octa-3,5-dienyl]-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is sourced from PubChem (CID 10371085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).