(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C30H42O9 — CID 16757059

IUPAC(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C30H42O9/c1-17-12-18(2)14-23(32)27-25(38-27)15-24(22(31)11-10-21-16-30(3)28(39-30)29(34)36-21)37-26(33)9-5-7-19-6-4-8-20(13-17)35-19/h4-6,9-11,17,19-25,27-29,31-32,34H,2,7-8,12-16H2,1,3H3/b9-5+,11-10+/t17-,19-,20-,21+,22-,23-,24-,25-,27-,28-,29-,30+/m0/s1
InChIKeyVAHAZXVEPVXWMH-OCWMCVCFSA-N
MW546.66 g/mol
LogP2.63
Rot. Bonds3

About (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 16757059) has the molecular formula C30H42O9 and a molecular weight of 546.66 g/mol. Its IUPAC name is (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID16757059
Molecular FormulaC30H42O9
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC Name(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C30H42O9/c1-17-12-18(2)14-23(32)27-25(38-27)15-24(22(31)11-10-21-16-30(3)28(39-30)29(34)36-21)37-26(33)9-5-7-19-6-4-8-20(13-17)35-19/h4-6,9-11,17,19-25,27-29,31-32,34H,2,7-8,12-16H2,1,3H3/b9-5+,11-10+/t17-,19-,20-,21+,22-,23-,24-,25-,27-,28-,29-,30+/m0/s1
InChIKeyVAHAZXVEPVXWMH-OCWMCVCFSA-N
XLogP2.63
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 16757059) is (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is VAHAZXVEPVXWMH-OCWMCVCFSA-N. The full InChI is InChI=1S/C30H42O9/c1-17-12-18(2)14-23(32)27-25(38-27)15-24(22(31)11-10-21-16-30(3)28(39-30)29(34)36-21)37-26(33)9-5-7-19-6-4-8-20(13-17)35-19/h4-6,9-11,17,19-25,27-29,31-32,34H,2,7-8,12-16H2,1,3H3/b9-5+,11-10+/t17-,19-,20-,21+,22-,23-,24-,25-,27-,28-,29-,30+/m0/s1.
What are the key properties of (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 546.66 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 16757059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).