(1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one

C19H30O7 — CID 54590388

IUPAC(1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one
SMILESCOCO[C@H]1[C@H](C)[C@H]2OC(=O)C[C@@H]2O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(CCCO3)O[C@H]21
InChIInChI=1S/C19H30O7/c1-10-12(3)19(6-5-7-23-19)26-18-16(22-9-21-4)11(2)15-13(24-17(10)18)8-14(20)25-15/h10-13,15-18H,5-9H2,1-4H3/t10-,11+,12-,13-,15+,16-,17+,18-,19+/m0/s1
InChIKeyWHNGZLUXIPNYSL-VGQLTXAWSA-N
MW370.44 g/mol
LogP1.87
Rot. Bonds3

About (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one

(1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one (PubChem CID 54590388) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one.

Molecular Properties

Compound Name(1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one
PubChem CID54590388
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name(1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one
SMILESCOCO[C@H]1[C@H](C)[C@H]2OC(=O)C[C@@H]2O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(CCCO3)O[C@H]21
InChIInChI=1S/C19H30O7/c1-10-12(3)19(6-5-7-23-19)26-18-16(22-9-21-4)11(2)15-13(24-17(10)18)8-14(20)25-15/h10-13,15-18H,5-9H2,1-4H3/t10-,11+,12-,13-,15+,16-,17+,18-,19+/m0/s1
InChIKeyWHNGZLUXIPNYSL-VGQLTXAWSA-N
XLogP1.87
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one with MolForge

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Related Compounds

[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate
CID 135041849
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
Ethyl 1-((1r,4r,5s)-7,8-dioxaspiro[bicyclo[3.2.1]-octan-2,2'-[1,3]dioxolan]-4-yl)-2-oxocyclododecanecarboxylate
CID 154926515
Ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 540246
Ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
CID 13021470
3-(6-Ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione
CID 23561904
Ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate
CID 70468389
methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate
CID 71003157

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one?
The IUPAC name of (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one (CID 54590388) is (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one.
What is the SMILES notation for (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one?
The canonical SMILES for (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one is COCO[C@H]1[C@H](C)[C@H]2OC(=O)C[C@@H]2O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(CCCO3)O[C@H]21.
What is the InChIKey of (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one?
The InChIKey is WHNGZLUXIPNYSL-VGQLTXAWSA-N. The full InChI is InChI=1S/C19H30O7/c1-10-12(3)19(6-5-7-23-19)26-18-16(22-9-21-4)11(2)15-13(24-17(10)18)8-14(20)25-15/h10-13,15-18H,5-9H2,1-4H3/t10-,11+,12-,13-,15+,16-,17+,18-,19+/m0/s1.
What are the key properties of (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one?
(1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one has a molecular weight of 370.44 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one is sourced from PubChem (CID 54590388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).