2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid

C41H62O10 — CID 118735602

IUPAC2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid
SMILESCC[C@H](C)[C@H]1O[C@@]2(CCC[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O)[C@H](C)O3)[C@@H](C)/C=C/C=C(\C)c3cc(O)c(C)cc3C(=O)O)O2)C[C@H](O)[C@@H]1C
InChIInChI=1S/C41H62O10/c1-10-23(2)39-28(7)34(43)22-41(51-39)18-12-15-30(50-41)17-16-26(5)38(49-36-21-35(47-9)37(44)29(8)48-36)25(4)14-11-13-24(3)31-20-33(42)27(6)19-32(31)40(45)46/h11,13-14,16,19-20,23,25,28-30,34-39,42-44H,10,12,15,17-18,21-22H2,1-9H3,(H,45,46)/b14-11+,24-13+,26-16+/t23-,25-,28-,29-,30-,34-,35-,36-,37-,38-,39+,41-/m0/s1
InChIKeyZQCVEFDURQAQLU-XCMLWEBASA-N
MW714.94 g/mol
LogP7.32
Rot. Bonds13

About 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid

2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid (PubChem CID 118735602) has the molecular formula C41H62O10 and a molecular weight of 714.94 g/mol. Its IUPAC name is 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid
PubChem CID118735602
Molecular FormulaC41H62O10
Molecular Weight714.94 g/mol
Exact Mass714.43
IUPAC Name2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid
SMILESCC[C@H](C)[C@H]1O[C@@]2(CCC[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O)[C@H](C)O3)[C@@H](C)/C=C/C=C(\C)c3cc(O)c(C)cc3C(=O)O)O2)C[C@H](O)[C@@H]1C
InChIInChI=1S/C41H62O10/c1-10-23(2)39-28(7)34(43)22-41(51-39)18-12-15-30(50-41)17-16-26(5)38(49-36-21-35(47-9)37(44)29(8)48-36)25(4)14-11-13-24(3)31-20-33(42)27(6)19-32(31)40(45)46/h11,13-14,16,19-20,23,25,28-30,34-39,42-44H,10,12,15,17-18,21-22H2,1-9H3,(H,45,46)/b14-11+,24-13+,26-16+/t23-,25-,28-,29-,30-,34-,35-,36-,37-,38-,39+,41-/m0/s1
InChIKeyZQCVEFDURQAQLU-XCMLWEBASA-N
XLogP7.32
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.94
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid?
The IUPAC name of 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid (CID 118735602) is 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid is CC[C@H](C)[C@H]1O[C@@]2(CCC[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O)[C@H](C)O3)[C@@H](C)/C=C/C=C(\C)c3cc(O)c(C)cc3C(=O)O)O2)C[C@H](O)[C@@H]1C.
What is the InChIKey of 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid?
The InChIKey is ZQCVEFDURQAQLU-XCMLWEBASA-N. The full InChI is InChI=1S/C41H62O10/c1-10-23(2)39-28(7)34(43)22-41(51-39)18-12-15-30(50-41)17-16-26(5)38(49-36-21-35(47-9)37(44)29(8)48-36)25(4)14-11-13-24(3)31-20-33(42)27(6)19-32(31)40(45)46/h11,13-14,16,19-20,23,25,28-30,34-39,42-44H,10,12,15,17-18,21-22H2,1-9H3,(H,45,46)/b14-11+,24-13+,26-16+/t23-,25-,28-,29-,30-,34-,35-,36-,37-,38-,39+,41-/m0/s1.
What are the key properties of 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid?
2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid has a molecular weight of 714.94 g/mol, XLogP of 7.32, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6S,7S,8E)-10-[(2R,3S,4S,6S,8S)-2-[(2S)-butan-2-yl]-4-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,8-dimethyldeca-2,4,8-trien-2-yl]-4-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 118735602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).