[(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol

C30H54O4Si2 — CID 11620772

About [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol

[(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol (PubChem CID 11620772) has the molecular formula C30H54O4Si2 and a molecular weight of 534.93 g/mol. Its IUPAC name is [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol.

Molecular Properties

• Compound Name: [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol
• PubChem CID: 11620772
• Molecular Formula: C30H54O4Si2
• Molecular Weight: 534.93 g/mol
• Exact Mass: 534.36
• IUPAC Name: [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol
• SMILES: CCC[C@]1(CO)[C@@H]2C[C@@H](C)c3c(O[Si](C)(C)C(C)(C)C)c(OC)c(C)c(O[Si](C)(C)C(C)(C)C)c3[C@@H]21
• InChI: InChI=1S/C30H54O4Si2/c1-15-16-30(18-31)21-17-19(2)22-23(24(21)30)25(33-35(11,12)28(4,5)6)20(3)26(32-10)27(22)34-36(13,14)29(7,8)9/h19,21,24,31H,15-18H2,1-14H3/t19-,21-,24-,30+/m1/s1
• InChIKey: WZXLZPLDZYTLKL-ZQBOKOOXSA-N
• XLogP: 8.77
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.93
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol?

The IUPAC name of [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol (CID 11620772) is [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol.

What is the SMILES notation for [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol?

The canonical SMILES for [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol is CCC[C@]1(CO)[C@@H]2C[C@@H](C)c3c(O[Si](C)(C)C(C)(C)C)c(OC)c(C)c(O[Si](C)(C)C(C)(C)C)c3[C@@H]21.

What is the InChIKey of [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol?

The InChIKey is WZXLZPLDZYTLKL-ZQBOKOOXSA-N. The full InChI is InChI=1S/C30H54O4Si2/c1-15-16-30(18-31)21-17-19(2)22-23(24(21)30)25(33-35(11,12)28(4,5)6)20(3)26(32-10)27(22)34-36(13,14)29(7,8)9/h19,21,24,31H,15-18H2,1-14H3/t19-,21-,24-,30+/m1/s1.

What are the key properties of [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol?

[(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol has a molecular weight of 534.93 g/mol, XLogP of 8.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol is sourced from PubChem (CID 11620772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).