(1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol

C23H36O6 — CID 163044443

IUPAC(1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol
SMILESC=C1C[C@@H](O)[C@@H]2O[C@@]2(C)CC[C@@H]2C(=C/C=C/C(C)(C)OC)[C@@H](OC)O[C@H](OC)[C@@H]12
InChIInChI=1S/C23H36O6/c1-14-13-17(24)19-23(4,29-19)12-10-15-16(9-8-11-22(2,3)27-7)20(25-5)28-21(26-6)18(14)15/h8-9,11,15,17-21,24H,1,10,12-13H2,2-7H3/b11-8+,16-9?/t15-,17-,18+,19+,20+,21+,23+/m1/s1
InChIKeyCBMLJQGGJCPLPJ-YXZPKDENSA-N
MW408.54 g/mol
LogP3.36
Rot. Bonds5

About (1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol

(1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol (PubChem CID 163044443) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is (1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol.

Molecular Properties

Compound Name(1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol
PubChem CID163044443
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name(1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol
SMILESC=C1C[C@@H](O)[C@@H]2O[C@@]2(C)CC[C@@H]2C(=C/C=C/C(C)(C)OC)[C@@H](OC)O[C@H](OC)[C@@H]12
InChIInChI=1S/C23H36O6/c1-14-13-17(24)19-23(4,29-19)12-10-15-16(9-8-11-22(2,3)27-7)20(25-5)28-21(26-6)18(14)15/h8-9,11,15,17-21,24H,1,10,12-13H2,2-7H3/b11-8+,16-9?/t15-,17-,18+,19+,20+,21+,23+/m1/s1
InChIKeyCBMLJQGGJCPLPJ-YXZPKDENSA-N
XLogP3.36
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
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,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol with MolForge

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Related Compounds

(1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol
CID 24851288
(E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol
CID 177391030
(1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 162879360
(1S,4E,4aS,7E,9R,11aR)-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol
CID 162981011
[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
CID 74052489
7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one
CID 162945171
1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 100953065
(1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
CID 134939953
[(1S,4S,6S,10R,11S)-14-(1-acetyloxy-4-methylpent-3-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
CID 10070657
(1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol
CID 162846301
7-methoxy-2,2-dimethyl-5-methylidene-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxine
CID 145030205
(2R,6Z)-5-methyl-2-[(1R)-2-methylidenecyclopropyl]-2,3,4,8-tetrahydrooxocin-5-ol
CID 101339280

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol?
The IUPAC name of (1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol (CID 163044443) is (1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol.
What is the SMILES notation for (1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol?
The canonical SMILES for (1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol is C=C1C[C@@H](O)[C@@H]2O[C@@]2(C)CC[C@@H]2C(=C/C=C/C(C)(C)OC)[C@@H](OC)O[C@H](OC)[C@@H]12.
What is the InChIKey of (1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol?
The InChIKey is CBMLJQGGJCPLPJ-YXZPKDENSA-N. The full InChI is InChI=1S/C23H36O6/c1-14-13-17(24)19-23(4,29-19)12-10-15-16(9-8-11-22(2,3)27-7)20(25-5)28-21(26-6)18(14)15/h8-9,11,15,17-21,24H,1,10,12-13H2,2-7H3/b11-8+,16-9?/t15-,17-,18+,19+,20+,21+,23+/m1/s1.
What are the key properties of (1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol?
(1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol has a molecular weight of 408.54 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,7R,10R,11S,13S)-11,13-dimethoxy-14-[(E)-4-methoxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-ol is sourced from PubChem (CID 163044443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).