(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one

C24H40O4Si — CID 11069846

IUPAC(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
SMILESC=C/C(C)=C/C[C@H](O)[C@@]12CO[C@@](C)(C1=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=C)C
InChIInChI=1S/C24H40O4Si/c1-11-17(4)12-13-19(25)24-15-27-23(8,21(24)26)20(14-18(24)16(2)3)28-29(9,10)22(5,6)7/h11-12,18-20,25H,1-2,13-15H2,3-10H3/b17-12+/t18-,19+,20+,23-,24+/m1/s1
InChIKeyLNOPRFGOHCQPKC-QGDORGKYSA-N
MW420.67 g/mol
LogP5.20
Rot. Bonds7

About (1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one

(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one (PubChem CID 11069846) has the molecular formula C24H40O4Si and a molecular weight of 420.67 g/mol. Its IUPAC name is (1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
PubChem CID11069846
Molecular FormulaC24H40O4Si
Molecular Weight420.67 g/mol
Exact Mass420.27
IUPAC Name(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
SMILESC=C/C(C)=C/C[C@H](O)[C@@]12CO[C@@](C)(C1=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=C)C
InChIInChI=1S/C24H40O4Si/c1-11-17(4)12-13-19(25)24-15-27-23(8,21(24)26)20(14-18(24)16(2)3)28-29(9,10)22(5,6)7/h11-12,18-20,25H,1-2,13-15H2,3-10H3/b17-12+/t18-,19+,20+,23-,24+/m1/s1
InChIKeyLNOPRFGOHCQPKC-QGDORGKYSA-N
XLogP5.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 55.20
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 71573791
tert-butyl-dimethyl-[[(1R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxy]silane
CID 87652053
(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol
CID 11419511
methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate
CID 140847785
(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 58379387
(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
CID 101334318
[(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate
CID 101384355
(2S)-2-[(1S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methylcyclopent-2-en-1-yl]-2-[(1S)-1-hydroxyprop-2-enyl]-5-methylhex-5-enenitrile
CID 122401895
tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane
CID 11212530
[(1R,2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 71697316
(1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one
CID 23584626
(1R,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-1-(3-methylbut-2-enyl)-4-prop-1-en-2-ylcyclohexan-1-ol
CID 135026332

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one?
The IUPAC name of (1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one (CID 11069846) is (1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one is C=C/C(C)=C/C[C@H](O)[C@@]12CO[C@@](C)(C1=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=C)C.
What is the InChIKey of (1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one?
The InChIKey is LNOPRFGOHCQPKC-QGDORGKYSA-N. The full InChI is InChI=1S/C24H40O4Si/c1-11-17(4)12-13-19(25)24-15-27-23(8,21(24)26)20(14-18(24)16(2)3)28-29(9,10)22(5,6)7/h11-12,18-20,25H,1-2,13-15H2,3-10H3/b17-12+/t18-,19+,20+,23-,24+/m1/s1.
What are the key properties of (1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one?
(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one has a molecular weight of 420.67 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 11069846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).