[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate

C30H44O8Si — CID 11103700

IUPAC[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate
SMILESC=C[C@@H](OCc1ccccc1)[C@H](C[C@@H](C)C1OC(CO[Si](C)(C)C(C)(C)C)(OC(C)=O)C=CC1=O)OC(C)=O
InChIInChI=1S/C30H44O8Si/c1-10-26(34-19-24-14-12-11-13-15-24)27(36-22(3)31)18-21(2)28-25(33)16-17-30(38-28,37-23(4)32)20-35-39(8,9)29(5,6)7/h10-17,21,26-28H,1,18-20H2,2-9H3/t21-,26-,27+,28?,30?/m1/s1
InChIKeyZJWKYNBXMBQIPX-JSJFXPNJSA-N
MW560.76 g/mol
LogP5.52
Rot. Bonds13

About [(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate

[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate (PubChem CID 11103700) has the molecular formula C30H44O8Si and a molecular weight of 560.76 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate
PubChem CID11103700
Molecular FormulaC30H44O8Si
Molecular Weight560.76 g/mol
Exact Mass560.28
IUPAC Name[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate
SMILESC=C[C@@H](OCc1ccccc1)[C@H](C[C@@H](C)C1OC(CO[Si](C)(C)C(C)(C)C)(OC(C)=O)C=CC1=O)OC(C)=O
InChIInChI=1S/C30H44O8Si/c1-10-26(34-19-24-14-12-11-13-15-24)27(36-22(3)31)18-21(2)28-25(33)16-17-30(38-28,37-23(4)32)20-35-39(8,9)29(5,6)7/h10-17,21,26-28H,1,18-20H2,2-9H3/t21-,26-,27+,28?,30?/m1/s1
InChIKeyZJWKYNBXMBQIPX-JSJFXPNJSA-N
XLogP5.52
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681
(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal
CID 154707554
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 15498900
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180
[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585
[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate
CID 11093606

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate?
The IUPAC name of [(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate (CID 11103700) is [(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate.
What is the SMILES notation for [(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate?
The canonical SMILES for [(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate is C=C[C@@H](OCc1ccccc1)[C@H](C[C@@H](C)C1OC(CO[Si](C)(C)C(C)(C)C)(OC(C)=O)C=CC1=O)OC(C)=O.
What is the InChIKey of [(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate?
The InChIKey is ZJWKYNBXMBQIPX-JSJFXPNJSA-N. The full InChI is InChI=1S/C30H44O8Si/c1-10-26(34-19-24-14-12-11-13-15-24)27(36-22(3)31)18-21(2)28-25(33)16-17-30(38-28,37-23(4)32)20-35-39(8,9)29(5,6)7/h10-17,21,26-28H,1,18-20H2,2-9H3/t21-,26-,27+,28?,30?/m1/s1.
What are the key properties of [(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate?
[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate has a molecular weight of 560.76 g/mol, XLogP of 5.52, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate is sourced from PubChem (CID 11103700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).