(3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one

C19H32O3Si — CID 134971392

IUPAC(3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one
SMILESCC(C)[Si](OC1=C2C(=O)OC[C@@H]2C=C[C@H](C)C1)(C(C)C)C(C)C
InChIInChI=1S/C19H32O3Si/c1-12(2)23(13(3)4,14(5)6)22-17-10-15(7)8-9-16-11-21-19(20)18(16)17/h8-9,12-16H,10-11H2,1-7H3/t15-,16-/m0/s1
InChIKeyATPZXOBGBIBCQJ-HOTGVXAUSA-N
MW336.55 g/mol
LogP5.20
Rot. Bonds5

About (3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one

(3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one (PubChem CID 134971392) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is (3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one.

Molecular Properties

Compound Name(3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one
PubChem CID134971392
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Name(3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one
SMILESCC(C)[Si](OC1=C2C(=O)OC[C@@H]2C=C[C@H](C)C1)(C(C)C)C(C)C
InChIInChI=1S/C19H32O3Si/c1-12(2)23(13(3)4,14(5)6)22-17-10-15(7)8-9-16-11-21-19(20)18(16)17/h8-9,12-16H,10-11H2,1-7H3/t15-,16-/m0/s1
InChIKeyATPZXOBGBIBCQJ-HOTGVXAUSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Ethyl 3-ethenyl-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093069
methyl (4R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 101885886
methyl (4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 135054182
methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 135054676
methyl (4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 135068309
methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 135068310
ethyl (2E,6E)-2,4-dimethyl-5-triethylsilyloxynona-2,6-dienoate
CID 10958776
ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate
CID 11702366
[(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate
CID 46180223
6-[Tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-oxatricyclo[6.2.2.01,5]dodeca-5,9,11-trien-4-one
CID 139044687
methyl (2E)-2-[4-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]oxolan-3-ylidene]acetate
CID 177603657

Frequently Asked Questions

What is the IUPAC name of (3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one?
The IUPAC name of (3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one (CID 134971392) is (3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one.
What is the SMILES notation for (3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one?
The canonical SMILES for (3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one is CC(C)[Si](OC1=C2C(=O)OC[C@@H]2C=C[C@H](C)C1)(C(C)C)C(C)C.
What is the InChIKey of (3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one?
The InChIKey is ATPZXOBGBIBCQJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-12(2)23(13(3)4,14(5)6)22-17-10-15(7)8-9-16-11-21-19(20)18(16)17/h8-9,12-16H,10-11H2,1-7H3/t15-,16-/m0/s1.
What are the key properties of (3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one?
(3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one has a molecular weight of 336.55 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one is sourced from PubChem (CID 134971392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).