(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione

C24H36O8 — CID 146162099

IUPAC(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
SMILESC=C[C@@H]1C[C@@H]2C[C@H](O)[C@@H](C)[C@H](CC(=O)O[C@H](C=C)C[C@@H]3C[C@H](O)[C@@H](C)[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C24H36O8/c1-5-15-7-17-9-19(25)13(3)22(29-17)12-24(28)32-16(6-2)8-18-10-20(26)14(4)21(30-18)11-23(27)31-15/h5-6,13-22,25-26H,1-2,7-12H2,3-4H3/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+/m1/s1
InChIKeySQMKTEKUGCMSEM-SWIXAHLVSA-N
MW452.54 g/mol
LogP2.07
Rot. Bonds2

About (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione

(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione (PubChem CID 146162099) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione.

Molecular Properties

Compound Name(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
PubChem CID146162099
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
SMILESC=C[C@@H]1C[C@@H]2C[C@H](O)[C@@H](C)[C@H](CC(=O)O[C@H](C=C)C[C@@H]3C[C@H](O)[C@@H](C)[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C24H36O8/c1-5-15-7-17-9-19(25)13(3)22(29-17)12-24(28)32-16(6-2)8-18-10-20(26)14(4)21(30-18)11-23(27)31-15/h5-6,13-22,25-26H,1-2,7-12H2,3-4H3/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+/m1/s1
InChIKeySQMKTEKUGCMSEM-SWIXAHLVSA-N
XLogP2.07
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione with MolForge

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Related Compounds

2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid
CID 139597700
Symplocolide A
CID 145740436
(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774
(1R,3S,5S,7S,9S,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(Z)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 16758548
(4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione
CID 10327543
(1R,3S,5S,7S,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 9548041
(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 101244646
(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101244648
(1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 101457591
dimethyl 2-[(2S,3R)-2-ethenyl-3-hydroxyundecyl]propanedioate
CID 101544603
methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
CID 134846020
(3R)-4-[(2R,4S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-hydroxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid
CID 135018100

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
The IUPAC name of (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione (CID 146162099) is (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione.
What is the SMILES notation for (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
The canonical SMILES for (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione is C=C[C@@H]1C[C@@H]2C[C@H](O)[C@@H](C)[C@H](CC(=O)O[C@H](C=C)C[C@@H]3C[C@H](O)[C@@H](C)[C@H](CC(=O)O1)O3)O2.
What is the InChIKey of (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
The InChIKey is SQMKTEKUGCMSEM-SWIXAHLVSA-N. The full InChI is InChI=1S/C24H36O8/c1-5-15-7-17-9-19(25)13(3)22(29-17)12-24(28)32-16(6-2)8-18-10-20(26)14(4)21(30-18)11-23(27)31-15/h5-6,13-22,25-26H,1-2,7-12H2,3-4H3/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+/m1/s1.
What are the key properties of (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione has a molecular weight of 452.54 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione is sourced from PubChem (CID 146162099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).