[(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate

C18H26O5 — CID 102595991

IUPAC[(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate
SMILESCO[C@@H]1[C@H]2O[C@]3(C)C[C@@H](OC(C)=O)[C@@]45O[C@H]([C@H]2[C@@H]4CC5(C)C)[C@@H]13
InChIInChI=1S/C18H26O5/c1-8(19)21-10-7-17(4)12-13-11(14(22-17)15(12)20-5)9-6-16(2,3)18(9,10)23-13/h9-15H,6-7H2,1-5H3/t9-,10+,11+,12-,13+,14-,15-,17+,18-/m0/s1
InChIKeyGVKABRCDEFJMDR-GKJFSRLNSA-N
MW322.40 g/mol
LogP1.92
Rot. Bonds2

About [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate

[(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate (PubChem CID 102595991) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate
PubChem CID102595991
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate
SMILESCO[C@@H]1[C@H]2O[C@]3(C)C[C@@H](OC(C)=O)[C@@]45O[C@H]([C@H]2[C@@H]4CC5(C)C)[C@@H]13
InChIInChI=1S/C18H26O5/c1-8(19)21-10-7-17(4)12-13-11(14(22-17)15(12)20-5)9-6-16(2,3)18(9,10)23-13/h9-15H,6-7H2,1-5H3/t9-,10+,11+,12-,13+,14-,15-,17+,18-/m0/s1
InChIKeyGVKABRCDEFJMDR-GKJFSRLNSA-N
XLogP1.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate with MolForge

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Related Compounds

[(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate
CID 139203564
[(1R,4S,5R,6R,7S,8S,9S,11R,13R)-6,9-dihydroxy-7-methoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate
CID 135021783
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
[(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate
CID 172883498
[(3S,5S)-5-acetyloxy-4-methoxyoxan-3-yl] acetate
CID 100966636
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) acetate
CID 58843012
methyl 2-methoxy-5,5-dimethyloxolane-3-carboxylate
CID 165353445
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
CID 524259
[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
CID 58510403
[(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate
CID 102483802

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate?
The IUPAC name of [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate (CID 102595991) is [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate?
The canonical SMILES for [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate is CO[C@@H]1[C@H]2O[C@]3(C)C[C@@H](OC(C)=O)[C@@]45O[C@H]([C@H]2[C@@H]4CC5(C)C)[C@@H]13.
What is the InChIKey of [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate?
The InChIKey is GVKABRCDEFJMDR-GKJFSRLNSA-N. The full InChI is InChI=1S/C18H26O5/c1-8(19)21-10-7-17(4)12-13-11(14(22-17)15(12)20-5)9-6-16(2,3)18(9,10)23-13/h9-15H,6-7H2,1-5H3/t9-,10+,11+,12-,13+,14-,15-,17+,18-/m0/s1.
What are the key properties of [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate?
[(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate has a molecular weight of 322.40 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate is sourced from PubChem (CID 102595991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).