(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol

C30H52O4Si — CID 10940103

IUPAC(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H52O4Si/c1-19(2)25-13-12-23(9)26-17-28(31)29(10)14-15-30(32-11,34-29)24(16-27(25)26)18-33-35(20(3)4,21(5)6)22(7)8/h12,14-16,19-22,25-28,31H,13,17-18H2,1-11H3/b24-16-/t25-,26+,27-,28+,29+,30-/m1/s1
InChIKeyNGHSSSHRCPGSQZ-YUMBWUTHSA-N
MW504.83 g/mol
LogP7.41
Rot. Bonds8

About (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol

(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol (PubChem CID 10940103) has the molecular formula C30H52O4Si and a molecular weight of 504.83 g/mol. Its IUPAC name is (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol.

Molecular Properties

Compound Name(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol
PubChem CID10940103
Molecular FormulaC30H52O4Si
Molecular Weight504.83 g/mol
Exact Mass504.36
IUPAC Name(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H52O4Si/c1-19(2)25-13-12-23(9)26-17-28(31)29(10)14-15-30(32-11,34-29)24(16-27(25)26)18-33-35(20(3)4,21(5)6)22(7)8/h12,14-16,19-22,25-28,31H,13,17-18H2,1-11H3/b24-16-/t25-,26+,27-,28+,29+,30-/m1/s1
InChIKeyNGHSSSHRCPGSQZ-YUMBWUTHSA-N
XLogP7.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol with MolForge

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Related Compounds

(3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol
CID 140808404
(1r,3r,7r,10s,11z,13s,14r)-11-(t-Butyldi-methylsilyloxymethyl)-5,5,7,14-tetramethyl-4,6-di-oxatricyclo[11,4,0,0 3,7]heptadeca-11,15-dien-8-yn-10-ol
CID 129746635
(1r,3s,7s,10s,11z,13s,14r)-11-(t-Butyldi-methylsilyloxymethyl)-5,5,7,14-tetramethyl-4,6-di-oxatricyclo[11,4,0,0 3,7]heptadeca-11,15-dien-8-yn-10-ol
CID 129746807
(1r,3r,7r,8s,9z,11r,14r)-10-(Hydroxymethyl)-11-methoxy-7,14-dimethyl-15-oxatricyclo[9,3,1,0 3,8]-pentadeca-5,9,12-trien-14-ol
CID 129751332
(1r,4Ar,6r,7r,8z,10s,11z,12as)-11-({[t-butyl-(dimethyl)silyl]oxy}methyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129751485
(1r,3r,7r,8z,10s,11z,13s,14r)-11-({[t-Butyl-(dimethyl)silyl]oxy}methyl)-5,5,7,14-tetramethyl-4,6-dioxatricyclo[11,4,0,0 3,7]heptadeca-8,11,15-trien-10-ol
CID 129751751
(1r,3s,7s,10s,11z,13s,14r)-11-(t-Butyl-dimethylsilyloxymethyl)-5,5,7,14-tetramethyl-4,6-dioxatricyclo[11,4,0,0 3,7]heptadeca-11,15-dien-10-ol
CID 129757540
(1r,3s,7s,8z,10s,11z,13s,14r)-11-(t-Butyldimethylsilyloxymethyl)-5,5,7,14-tetramethyl-4,6-dioxatricyclo[11,4,0,0 3,7]heptadeca-8,11,15-trien-10-ol
CID 129757626
(1r,4Ar,6s,7s,8z,10s,11z,12as)-11-(t-butyldimethylsilyloxymethyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129757669
(6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol
CID 59026954
4-[(2R,6R)-2-[(E,2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59027058
actinium;(5R)-2,8,12-trimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-diene-1,11-diol
CID 59930677

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol?
The IUPAC name of (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol (CID 10940103) is (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol.
What is the SMILES notation for (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol?
The canonical SMILES for (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol is CO[C@]12C=C[C@](C)(O1)[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol?
The InChIKey is NGHSSSHRCPGSQZ-YUMBWUTHSA-N. The full InChI is InChI=1S/C30H52O4Si/c1-19(2)25-13-12-23(9)26-17-28(31)29(10)14-15-30(32-11,34-29)24(16-27(25)26)18-33-35(20(3)4,21(5)6)22(7)8/h12,14-16,19-22,25-28,31H,13,17-18H2,1-11H3/b24-16-/t25-,26+,27-,28+,29+,30-/m1/s1.
What are the key properties of (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol?
(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol has a molecular weight of 504.83 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-ol is sourced from PubChem (CID 10940103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).