(1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

C21H32O6 — CID 163192865

IUPAC(1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
SMILESCOC[C@H]1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(CO)CC/C=C(\C)CC/C=C(\C)[C@@H]2O
InChIInChI=1S/C21H32O6/c1-13-6-4-8-14(2)18(23)19-15(16(11-25-3)20(24)26-19)10-17-21(12-22,27-17)9-5-7-13/h7-8,15-19,22-23H,4-6,9-12H2,1-3H3/b13-7+,14-8+/t15-,16+,17-,18-,19-,21+/m0/s1
InChIKeyFPMLLSXHOPRAIM-XHTFXKOJSA-N
MW380.48 g/mol
LogP2.14
Rot. Bonds3

About (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

(1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one (PubChem CID 163192865) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one.

Molecular Properties

Compound Name(1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
PubChem CID163192865
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
SMILESCOC[C@H]1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(CO)CC/C=C(\C)CC/C=C(\C)[C@@H]2O
InChIInChI=1S/C21H32O6/c1-13-6-4-8-14(2)18(23)19-15(16(11-25-3)20(24)26-19)10-17-21(12-22,27-17)9-5-7-13/h7-8,15-19,22-23H,4-6,9-12H2,1-3H3/b13-7+,14-8+/t15-,16+,17-,18-,19-,21+/m0/s1
InChIKeyFPMLLSXHOPRAIM-XHTFXKOJSA-N
XLogP2.14
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one with MolForge

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Related Compounds

14-hydroxy-18-(methoxymethyl)-5,9,13-trimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162900959
(1S,3S,5R,15R,18R)-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162957229
(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162846533
14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 72825347
(1S,3R,5R,8E,12E,15R)-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162978416
(3S,3aS,6E,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163186961
[(1S,4E,10S)-5-methyl-8-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-4-en-1-yl]methanol
CID 10847443
1-hydroxy-11-(hydroxymethyl)-3,7-dimethyl-15-methylidene-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-14-one
CID 74405782
(1R,2S,4R,7E,11S,12R)-12-(ethoxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71766593
(3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione
CID 23258660
[(1S,3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10714459
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The IUPAC name of (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one (CID 163192865) is (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one.
What is the SMILES notation for (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The canonical SMILES for (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one is COC[C@H]1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(CO)CC/C=C(\C)CC/C=C(\C)[C@@H]2O.
What is the InChIKey of (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The InChIKey is FPMLLSXHOPRAIM-XHTFXKOJSA-N. The full InChI is InChI=1S/C21H32O6/c1-13-6-4-8-14(2)18(23)19-15(16(11-25-3)20(24)26-19)10-17-21(12-22,27-17)9-5-7-13/h7-8,15-19,22-23H,4-6,9-12H2,1-3H3/b13-7+,14-8+/t15-,16+,17-,18-,19-,21+/m0/s1.
What are the key properties of (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
(1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one has a molecular weight of 380.48 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,8E,12E,14S,15S,18S)-14-hydroxy-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one is sourced from PubChem (CID 163192865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).