(1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol

C29H50O4Si — CID 11145410

IUPAC(1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol
SMILESCC1=CC[C@H](C(C)C)[C@H]2/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]3(O)C=C[C@](C)(O3)[C@@H](O)C[C@@H]12
InChIInChI=1S/C29H50O4Si/c1-18(2)24-12-11-22(9)25-16-27(30)28(10)13-14-29(31,33-28)23(15-26(24)25)17-32-34(19(3)4,20(5)6)21(7)8/h11,13-15,18-21,24-27,30-31H,12,16-17H2,1-10H3/b23-15-/t24-,25+,26-,27+,28+,29-/m1/s1
InChIKeyUTUPPAFZWYFAPO-OJRRLGOKSA-N
MW490.80 g/mol
LogP6.76
Rot. Bonds7

About (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol

(1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol (PubChem CID 11145410) has the molecular formula C29H50O4Si and a molecular weight of 490.80 g/mol. Its IUPAC name is (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol.

Molecular Properties

Compound Name(1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol
PubChem CID11145410
Molecular FormulaC29H50O4Si
Molecular Weight490.80 g/mol
Exact Mass490.35
IUPAC Name(1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol
SMILESCC1=CC[C@H](C(C)C)[C@H]2/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]3(O)C=C[C@](C)(O3)[C@@H](O)C[C@@H]12
InChIInChI=1S/C29H50O4Si/c1-18(2)24-12-11-22(9)25-16-27(30)28(10)13-14-29(31,33-28)23(15-26(24)25)17-32-34(19(3)4,20(5)6)21(7)8/h11,13-15,18-21,24-27,30-31H,12,16-17H2,1-10H3/b23-15-/t24-,25+,26-,27+,28+,29-/m1/s1
InChIKeyUTUPPAFZWYFAPO-OJRRLGOKSA-N
XLogP6.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.80
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol?
The IUPAC name of (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol (CID 11145410) is (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol.
What is the SMILES notation for (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol?
The canonical SMILES for (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol is CC1=CC[C@H](C(C)C)[C@H]2/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]3(O)C=C[C@](C)(O3)[C@@H](O)C[C@@H]12.
What is the InChIKey of (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol?
The InChIKey is UTUPPAFZWYFAPO-OJRRLGOKSA-N. The full InChI is InChI=1S/C29H50O4Si/c1-18(2)24-12-11-22(9)25-16-27(30)28(10)13-14-29(31,33-28)23(15-26(24)25)17-32-34(19(3)4,20(5)6)21(7)8/h11,13-15,18-21,24-27,30-31H,12,16-17H2,1-10H3/b23-15-/t24-,25+,26-,27+,28+,29-/m1/s1.
What are the key properties of (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol?
(1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol has a molecular weight of 490.80 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z,4S,5R,9R,11S,12S)-8,12-dimethyl-5-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-1,11-diol is sourced from PubChem (CID 11145410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).