[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol

C30H62O5Si3 — CID 163323877

IUPAC[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol
SMILESC=C1C(CO)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O5Si3/c1-23-24(22-31)18-19-25(34-37(13,14)29(5,6)7)27(26(23)35-38(15,16)30(8,9)10)32-20-17-21-33-36(11,12)28(2,3)4/h18,25-27,31H,1,17,19-22H2,2-16H3/t25-,26-,27-/m1/s1
InChIKeyKRABPXIKVIIGHO-ZONZVBGPSA-N
MW587.08 g/mol
LogP8.44
Rot. Bonds11

About [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol

[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol (PubChem CID 163323877) has the molecular formula C30H62O5Si3 and a molecular weight of 587.08 g/mol. Its IUPAC name is [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol.

Molecular Properties

Compound Name[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol
PubChem CID163323877
Molecular FormulaC30H62O5Si3
Molecular Weight587.08 g/mol
Exact Mass586.39
IUPAC Name[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol
SMILESC=C1C(CO)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O5Si3/c1-23-24(22-31)18-19-25(34-37(13,14)29(5,6)7)27(26(23)35-38(15,16)30(8,9)10)32-20-17-21-33-36(11,12)28(2,3)4/h18,25-27,31H,1,17,19-22H2,2-16H3/t25-,26-,27-/m1/s1
InChIKeyKRABPXIKVIIGHO-ZONZVBGPSA-N
XLogP8.44
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.08
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol?
The IUPAC name of [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol (CID 163323877) is [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol.
What is the SMILES notation for [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol?
The canonical SMILES for [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol is C=C1C(CO)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol?
The InChIKey is KRABPXIKVIIGHO-ZONZVBGPSA-N. The full InChI is InChI=1S/C30H62O5Si3/c1-23-24(22-31)18-19-25(34-37(13,14)29(5,6)7)27(26(23)35-38(15,16)30(8,9)10)32-20-17-21-33-36(11,12)28(2,3)4/h18,25-27,31H,1,17,19-22H2,2-16H3/t25-,26-,27-/m1/s1.
What are the key properties of [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol?
[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol has a molecular weight of 587.08 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-7-methylidenecyclohepten-1-yl]methanol is sourced from PubChem (CID 163323877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).