[(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate

C20H26O7 — CID 162947636

IUPAC[(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate
SMILESC=C1[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3C[C@H]3O[C@](C)(OC)O[C@@H](C[C@H]1OC(C)=O)[C@@]23C
InChIInChI=1S/C20H26O7/c1-9-12-7-14-19(4)15(27-20(5,23-6)26-14)8-13(24-11(3)21)10(2)16(19)17(12)25-18(9)22/h12-17H,1-2,7-8H2,3-6H3/t12-,13+,14+,15-,16+,17+,19-,20-/m0/s1
InChIKeyBDMQAFITOHQEJV-DUDDAOIUSA-N
MW378.42 g/mol
LogP2.11
Rot. Bonds2

About [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate

[(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate (PubChem CID 162947636) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate
PubChem CID162947636
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate
SMILESC=C1[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3C[C@H]3O[C@](C)(OC)O[C@@H](C[C@H]1OC(C)=O)[C@@]23C
InChIInChI=1S/C20H26O7/c1-9-12-7-14-19(4)15(27-20(5,23-6)26-14)8-13(24-11(3)21)10(2)16(19)17(12)25-18(9)22/h12-17H,1-2,7-8H2,3-6H3/t12-,13+,14+,15-,16+,17+,19-,20-/m0/s1
InChIKeyBDMQAFITOHQEJV-DUDDAOIUSA-N
XLogP2.11
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate with MolForge

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Related Compounds

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CID 162971281
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
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CID 124871071
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
[(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
[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate
CID 162898610
[(3aS,5R,6S,6aS,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-5-yl] acetate
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[(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate
CID 162944359
[(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
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[(3aR,4S,6aR,8S,9aR,9bR)-4-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 14137176
[(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate
CID 162990331

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate?
The IUPAC name of [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate (CID 162947636) is [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate.
What is the SMILES notation for [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate?
The canonical SMILES for [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate is C=C1[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3C[C@H]3O[C@](C)(OC)O[C@@H](C[C@H]1OC(C)=O)[C@@]23C.
What is the InChIKey of [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate?
The InChIKey is BDMQAFITOHQEJV-DUDDAOIUSA-N. The full InChI is InChI=1S/C20H26O7/c1-9-12-7-14-19(4)15(27-20(5,23-6)26-14)8-13(24-11(3)21)10(2)16(19)17(12)25-18(9)22/h12-17H,1-2,7-8H2,3-6H3/t12-,13+,14+,15-,16+,17+,19-,20-/m0/s1.
What are the key properties of [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate?
[(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate has a molecular weight of 378.42 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate is sourced from PubChem (CID 162947636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).