(3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol

C21H40O4Si — CID 91553583

IUPAC(3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@H]1C(C(C)=CCCC(C)C)[C@@]2(CO2)C[C@H](O[Si](C)(C)C(C)C)[C@H]1O
InChIInChI=1S/C21H40O4Si/c1-14(2)10-9-11-16(5)18-20(23-6)19(22)17(12-21(18)13-24-21)25-26(7,8)15(3)4/h11,14-15,17-20,22H,9-10,12-13H2,1-8H3/t17-,18?,19+,20-,21-/m0/s1
InChIKeyFJZNYHRLLMVKRS-GPQPSWNGSA-N
MW384.63 g/mol
LogP4.53
Rot. Bonds8

About (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol

(3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol (PubChem CID 91553583) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol
PubChem CID91553583
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name(3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@H]1C(C(C)=CCCC(C)C)[C@@]2(CO2)C[C@H](O[Si](C)(C)C(C)C)[C@H]1O
InChIInChI=1S/C21H40O4Si/c1-14(2)10-9-11-16(5)18-20(23-6)19(22)17(12-21(18)13-24-21)25-26(7,8)15(3)4/h11,14-15,17-20,22H,9-10,12-13H2,1-8H3/t17-,18?,19+,20-,21-/m0/s1
InChIKeyFJZNYHRLLMVKRS-GPQPSWNGSA-N
XLogP4.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol with MolForge

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Launch Full Analysis

Related Compounds

Fumagillol
CID 222778
(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol
CID 51049447
(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 51049442
(3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-4-ol
CID 16126375
(3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-5-ol
CID 44576387
(4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 133053849
4-(1,5-Dimethyl-1,2-epoxy-4-hexenyl)-5-methoxy-1-oxaspiro(2.5)octan-6-ol
CID 219089
(3R,4R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 12309928
(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 88898732
(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 134939305
(3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 88931336
7-Fluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 123601331

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol (CID 91553583) is (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol is CO[C@H]1C(C(C)=CCCC(C)C)[C@@]2(CO2)C[C@H](O[Si](C)(C)C(C)C)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is FJZNYHRLLMVKRS-GPQPSWNGSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-14(2)10-9-11-16(5)18-20(23-6)19(22)17(12-21(18)13-24-21)25-26(7,8)15(3)4/h11,14-15,17-20,22H,9-10,12-13H2,1-8H3/t17-,18?,19+,20-,21-/m0/s1.
What are the key properties of (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 384.63 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S,7S)-7-[dimethyl(propan-2-yl)silyl]oxy-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 91553583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).