(1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol

C24H48O2Si2 — CID 44521476

IUPAC(1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2[C@H](CC[C@@]2(C)O)C(C[Si](C)(C)C)=CC[C@@H]1C(C)C
InChIInChI=1S/C24H48O2Si2/c1-10-28(11-2,12-3)26-23-20(18(4)5)14-13-19(17-27(7,8)9)21-15-16-24(6,25)22(21)23/h13,18,20-23,25H,10-12,14-17H2,1-9H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyTVRWDCYSRSZSKC-URYYLNOGSA-N
MW424.82 g/mol
LogP7.09
Rot. Bonds8

About (1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol

(1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol (PubChem CID 44521476) has the molecular formula C24H48O2Si2 and a molecular weight of 424.82 g/mol. Its IUPAC name is (1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol.

Molecular Properties

Compound Name(1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
PubChem CID44521476
Molecular FormulaC24H48O2Si2
Molecular Weight424.82 g/mol
Exact Mass424.32
IUPAC Name(1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2[C@H](CC[C@@]2(C)O)C(C[Si](C)(C)C)=CC[C@@H]1C(C)C
InChIInChI=1S/C24H48O2Si2/c1-10-28(11-2,12-3)26-23-20(18(4)5)14-13-19(17-27(7,8)9)21-15-16-24(6,25)22(21)23/h13,18,20-23,25H,10-12,14-17H2,1-9H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyTVRWDCYSRSZSKC-URYYLNOGSA-N
XLogP7.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.82
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol?
The IUPAC name of (1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol (CID 44521476) is (1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol.
What is the SMILES notation for (1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol?
The canonical SMILES for (1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol is CC[Si](CC)(CC)O[C@@H]1[C@@H]2[C@H](CC[C@@]2(C)O)C(C[Si](C)(C)C)=CC[C@@H]1C(C)C.
What is the InChIKey of (1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol?
The InChIKey is TVRWDCYSRSZSKC-URYYLNOGSA-N. The full InChI is InChI=1S/C24H48O2Si2/c1-10-28(11-2,12-3)26-23-20(18(4)5)14-13-19(17-27(7,8)9)21-15-16-24(6,25)22(21)23/h13,18,20-23,25H,10-12,14-17H2,1-9H3/t20-,21-,22+,23+,24-/m1/s1.
What are the key properties of (1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol?
(1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol has a molecular weight of 424.82 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol is sourced from PubChem (CID 44521476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).