(6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one

C33H58O4Si2 — CID 134853218

IUPAC(6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one
SMILESCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C1=CC=CC=C(/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCC(=O)O2)C1
InChIInChI=1S/C33H58O4Si2/c1-12-13-14-20-28(36-38(8,9)32(2,3)4)27-19-16-15-18-26(25-27)23-24-30(29-21-17-22-31(34)35-29)37-39(10,11)33(5,6)7/h15-16,18-19,23-24,28-30H,12-14,17,20-22,25H2,1-11H3/b24-23+/t28-,29+,30-/m1/s1
InChIKeySSDBPJSQTBQRCT-TVLUFSLZSA-N
MW575.00 g/mol
LogP9.81
Rot. Bonds12

About (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one

(6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one (PubChem CID 134853218) has the molecular formula C33H58O4Si2 and a molecular weight of 575.00 g/mol. Its IUPAC name is (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one.

Molecular Properties

Compound Name(6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one
PubChem CID134853218
Molecular FormulaC33H58O4Si2
Molecular Weight575.00 g/mol
Exact Mass574.39
IUPAC Name(6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one
SMILESCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C1=CC=CC=C(/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCC(=O)O2)C1
InChIInChI=1S/C33H58O4Si2/c1-12-13-14-20-28(36-38(8,9)32(2,3)4)27-19-16-15-18-26(25-27)23-24-30(29-21-17-22-31(34)35-29)37-39(10,11)33(5,6)7/h15-16,18-19,23-24,28-30H,12-14,17,20-22,25H2,1-11H3/b24-23+/t28-,29+,30-/m1/s1
InChIKeySSDBPJSQTBQRCT-TVLUFSLZSA-N
XLogP9.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one
CID 24806291
methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
CID 134853217
methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate
CID 134882752
methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate
CID 134887195
ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate
CID 138976516
(4R,6R)-4-methoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-one
CID 11478197
(4R,6R)-4-methoxy-6-[(1S,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4-dienyl]oxan-2-one
CID 57558999
(4R,6R)-4-methoxy-6-[(1S)-3-methyl-1-tri(propan-2-yl)silyloxybut-2-enyl]oxan-2-one
CID 57559017
(4R,6R)-4-methoxy-6-[(1R)-3-methyl-1-tri(propan-2-yl)silyloxybut-2-enyl]oxan-2-one
CID 57559046
(4R,6R)-4-methoxy-6-[(2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4-dienyl]oxan-2-one
CID 57750870
(4R,6R)-4-methoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4-dienyl]oxan-2-one
CID 89201747
(4R,6R)-4-methoxy-6-[(6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4-dienyl]oxan-2-one
CID 90878718

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one?
The IUPAC name of (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one (CID 134853218) is (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one.
What is the SMILES notation for (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one?
The canonical SMILES for (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one is CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C1=CC=CC=C(/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCC(=O)O2)C1.
What is the InChIKey of (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one?
The InChIKey is SSDBPJSQTBQRCT-TVLUFSLZSA-N. The full InChI is InChI=1S/C33H58O4Si2/c1-12-13-14-20-28(36-38(8,9)32(2,3)4)27-19-16-15-18-26(25-27)23-24-30(29-21-17-22-31(34)35-29)37-39(10,11)33(5,6)7/h15-16,18-19,23-24,28-30H,12-14,17,20-22,25H2,1-11H3/b24-23+/t28-,29+,30-/m1/s1.
What are the key properties of (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one?
(6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one has a molecular weight of 575.00 g/mol, XLogP of 9.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one is sourced from PubChem (CID 134853218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).