(E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol

C26H50O4Si — CID 11798010

IUPAC(E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol
SMILESCOCOC(C)(C)/C=C/[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C26H50O4Si/c1-19(22(27)15-17-25(5,6)29-18-28-8)20-13-14-21-23(12-11-16-26(20,21)7)30-31(9,10)24(2,3)4/h15,17,19-23,27H,11-14,16,18H2,1-10H3/b17-15+/t19-,20+,21-,22+,23-,26+/m0/s1
InChIKeyGQBSWNUWGGOTJK-JNGNIKBNSA-N
MW454.77 g/mol
LogP6.55
Rot. Bonds9

About (E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol

(E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol (PubChem CID 11798010) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is (E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol
PubChem CID11798010
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Name(E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol
SMILESCOCOC(C)(C)/C=C/[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C26H50O4Si/c1-19(22(27)15-17-25(5,6)29-18-28-8)20-13-14-21-23(12-11-16-26(20,21)7)30-31(9,10)24(2,3)4/h15,17,19-23,27H,11-14,16,18H2,1-10H3/b17-15+/t19-,20+,21-,22+,23-,26+/m0/s1
InChIKeyGQBSWNUWGGOTJK-JNGNIKBNSA-N
XLogP6.55
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol?
The IUPAC name of (E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol (CID 11798010) is (E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol.
What is the SMILES notation for (E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol?
The canonical SMILES for (E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol is COCOC(C)(C)/C=C/[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol?
The InChIKey is GQBSWNUWGGOTJK-JNGNIKBNSA-N. The full InChI is InChI=1S/C26H50O4Si/c1-19(22(27)15-17-25(5,6)29-18-28-8)20-13-14-21-23(12-11-16-26(20,21)7)30-31(9,10)24(2,3)4/h15,17,19-23,27H,11-14,16,18H2,1-10H3/b17-15+/t19-,20+,21-,22+,23-,26+/m0/s1.
What are the key properties of (E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol?
(E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol has a molecular weight of 454.77 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-ol is sourced from PubChem (CID 11798010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).