(4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol

C22H42O4Si — CID 10971353

IUPAC(4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol
SMILESCOCOCC[C@@]1([C@@]2(C)CC[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(C)(O)CC1
InChIInChI=1S/C22H42O4Si/c1-19(2,3)27(7,8)26-18-9-10-21(18,5)22(15-16-25-17-24-6)13-11-20(4,23)12-14-22/h11,13,18,23H,9-10,12,14-17H2,1-8H3/t18-,20?,21+,22-/m1/s1
InChIKeyATBMCOWETNBRHC-ANQZQGJXSA-N
MW398.66 g/mol
LogP5.27
Rot. Bonds8

About (4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol

(4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol (PubChem CID 10971353) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol
PubChem CID10971353
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name(4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol
SMILESCOCOCC[C@@]1([C@@]2(C)CC[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(C)(O)CC1
InChIInChI=1S/C22H42O4Si/c1-19(2,3)27(7,8)26-18-9-10-21(18,5)22(15-16-25-17-24-6)13-11-20(4,23)12-14-22/h11,13,18,23H,9-10,12,14-17H2,1-8H3/t18-,20?,21+,22-/m1/s1
InChIKeyATBMCOWETNBRHC-ANQZQGJXSA-N
XLogP5.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol?
The IUPAC name of (4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol (CID 10971353) is (4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol.
What is the SMILES notation for (4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol?
The canonical SMILES for (4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol is COCOCC[C@@]1([C@@]2(C)CC[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(C)(O)CC1.
What is the InChIKey of (4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol?
The InChIKey is ATBMCOWETNBRHC-ANQZQGJXSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-19(2,3)27(7,8)26-18-9-10-21(18,5)22(15-16-25-17-24-6)13-11-20(4,23)12-14-22/h11,13,18,23H,9-10,12,14-17H2,1-8H3/t18-,20?,21+,22-/m1/s1.
What are the key properties of (4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol?
(4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol has a molecular weight of 398.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 10971353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).