(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one

C25H40O8 — CID 44603583

IUPAC(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
SMILESCOCO[C@@H](C[C@@H](C)CO)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1
InChIInChI=1S/C25H40O8/c1-16-7-6-8-19-20(33-25(3,4)32-19)10-9-18-22(30-18)13-23(31-24(27)12-16)21(29-15-28-5)11-17(2)14-26/h6,8-10,16-23,26H,7,11-15H2,1-5H3/b8-6+,10-9+/t16-,17+,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyUSYWZVIOIRVNNK-BYLLJPMLSA-N
MW468.59 g/mol
LogP3.13
Rot. Bonds7

About (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one

(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one (PubChem CID 44603583) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one.

Molecular Properties

Compound Name(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
PubChem CID44603583
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Name(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
SMILESCOCO[C@@H](C[C@@H](C)CO)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1
InChIInChI=1S/C25H40O8/c1-16-7-6-8-19-20(33-25(3,4)32-19)10-9-18-22(30-18)13-23(31-24(27)12-16)21(29-15-28-5)11-17(2)14-26/h6,8-10,16-23,26H,7,11-15H2,1-5H3/b8-6+,10-9+/t16-,17+,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyUSYWZVIOIRVNNK-BYLLJPMLSA-N
XLogP3.13
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one with MolForge

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Related Compounds

(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
CID 24808220
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
(4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 24854401
(1S,3R,7R,8E,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 24773313
(1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one
CID 71661983
(2R)-2-[(2R,5R)-5-[(2R,5R)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)ethanol
CID 11858859
(3aR,4R,7aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10823446
(3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 11117912
(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole
CID 59721604
(2S)-4-[(2R,7R)-2-hydroxy-7-(methoxymethoxy)-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]hept-4-ynyl]-2-methyl-2H-furan-5-one
CID 11204680
(4R)-6-(hydroxymethyl)-4-methyloxan-2-one
CID 58858610
6-(hydroxymethyl)-4-methyloxan-2-one
CID 14520546

Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The IUPAC name of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one (CID 44603583) is (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one.
What is the SMILES notation for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The canonical SMILES for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one is COCO[C@@H](C[C@@H](C)CO)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1.
What is the InChIKey of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The InChIKey is USYWZVIOIRVNNK-BYLLJPMLSA-N. The full InChI is InChI=1S/C25H40O8/c1-16-7-6-8-19-20(33-25(3,4)32-19)10-9-18-22(30-18)13-23(31-24(27)12-16)21(29-15-28-5)11-17(2)14-26/h6,8-10,16-23,26H,7,11-15H2,1-5H3/b8-6+,10-9+/t16-,17+,18-,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one has a molecular weight of 468.59 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one is sourced from PubChem (CID 44603583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).