[(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate

C21H28O8 — CID 100984359

IUPAC[(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@H](O)[C@@H]2C(=O)O[C@@]3(C)CC[C@@H]2[C@H]3[C@H]2OC(=O)[C@H](COC)[C@H]12
InChIInChI=1S/C21H28O8/c1-5-9(2)18(23)28-17-13-11(8-26-4)19(24)27-16(13)14-10-6-7-21(14,3)29-20(25)12(10)15(17)22/h5,10-17,22H,6-8H2,1-4H3/b9-5-/t10-,11+,12+,13-,14-,15+,16-,17-,21-/m0/s1
InChIKeyCVTYFBQEYQCBTF-VGZJETSOSA-N
MW408.45 g/mol
LogP1.00
Rot. Bonds4

About [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate

[(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate (PubChem CID 100984359) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID100984359
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@H](O)[C@@H]2C(=O)O[C@@]3(C)CC[C@@H]2[C@H]3[C@H]2OC(=O)[C@H](COC)[C@H]12
InChIInChI=1S/C21H28O8/c1-5-9(2)18(23)28-17-13-11(8-26-4)19(24)27-16(13)14-10-6-7-21(14,3)29-20(25)12(10)15(17)22/h5,10-17,22H,6-8H2,1-4H3/b9-5-/t10-,11+,12+,13-,14-,15+,16-,17-,21-/m0/s1
InChIKeyCVTYFBQEYQCBTF-VGZJETSOSA-N
XLogP1.00
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate
CID 11706171
[(1R,2R,3R,5S,9S,10S,11S,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] (Z)-2-methylbut-2-enoate
CID 145960558
Eupatundin
CID 5281464
(1,11-Dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate
CID 3384949
Nardostachysin
CID 10598736
[(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate
CID 100984365
[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
CID 11555050
[(3aS,4S,5R,6aR,9S,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-5-methoxy-3-methylidene-2,6-dioxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 164614818
[(3aS,4S,5R,6aR,9S,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-5-methoxy-3-methylidene-2,6-dioxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 164615158
[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
CID 14021392
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
CID 14021400
[(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
CID 14021410

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate (CID 100984359) is [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1[C@H](O)[C@@H]2C(=O)O[C@@]3(C)CC[C@@H]2[C@H]3[C@H]2OC(=O)[C@H](COC)[C@H]12.
What is the InChIKey of [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is CVTYFBQEYQCBTF-VGZJETSOSA-N. The full InChI is InChI=1S/C21H28O8/c1-5-9(2)18(23)28-17-13-11(8-26-4)19(24)27-16(13)14-10-6-7-21(14,3)29-20(25)12(10)15(17)22/h5,10-17,22H,6-8H2,1-4H3/b9-5-/t10-,11+,12+,13-,14-,15+,16-,17-,21-/m0/s1.
What are the key properties of [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate?
[(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 100984359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).