(4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one

C36H52O4Si2 — CID 11714178

IUPAC(4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one
SMILESC[C@@H]1/C=C\CC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H52O4Si2/c1-27-18-16-17-23-30-31(26-34(37)38-27)33(25-24-32(30)39-41(8,9)35(2,3)4)40-42(36(5,6)7,28-19-12-10-13-20-28)29-21-14-11-15-22-29/h10-16,18-22,24-25,27,30-33H,17,23,26H2,1-9H3/b18-16-/t27-,30-,31-,32-,33+/m1/s1
InChIKeyHXAFCHFRRNLKCB-OFIWWVKOSA-N
MW604.98 g/mol
LogP7.80
Rot. Bonds6

About (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one

(4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one (PubChem CID 11714178) has the molecular formula C36H52O4Si2 and a molecular weight of 604.98 g/mol. Its IUPAC name is (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one.

Molecular Properties

Compound Name(4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one
PubChem CID11714178
Molecular FormulaC36H52O4Si2
Molecular Weight604.98 g/mol
Exact Mass604.34
IUPAC Name(4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one
SMILESC[C@@H]1/C=C\CC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H52O4Si2/c1-27-18-16-17-23-30-31(26-34(37)38-27)33(25-24-32(30)39-41(8,9)35(2,3)4)40-42(36(5,6)7,28-19-12-10-13-20-28)29-21-14-11-15-22-29/h10-16,18-22,24-25,27,30-33H,17,23,26H2,1-9H3/b18-16-/t27-,30-,31-,32-,33+/m1/s1
InChIKeyHXAFCHFRRNLKCB-OFIWWVKOSA-N
XLogP7.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.98
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one with MolForge

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Related Compounds

prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11018192
(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 11388781
but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate
CID 11520160
(4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one
CID 15605931
ethyl 2-[(4S,5S,6R)-6-[(Z)-4-[tert-butyl(diphenyl)silyl]oxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetate
CID 16039499
[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S,5E,7S,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyldeca-5,9-dienoate
CID 44556413
[(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate
CID 44556414
(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one
CID 44556415
(4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one
CID 59051908
methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 59051910
(3R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxolan-2-one
CID 71523785
diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate
CID 102597806

Frequently Asked Questions

What is the IUPAC name of (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one?
The IUPAC name of (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one (CID 11714178) is (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one.
What is the SMILES notation for (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one?
The canonical SMILES for (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one is C[C@@H]1/C=C\CC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C=C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one?
The InChIKey is HXAFCHFRRNLKCB-OFIWWVKOSA-N. The full InChI is InChI=1S/C36H52O4Si2/c1-27-18-16-17-23-30-31(26-34(37)38-27)33(25-24-32(30)39-41(8,9)35(2,3)4)40-42(36(5,6)7,28-19-12-10-13-20-28)29-21-14-11-15-22-29/h10-16,18-22,24-25,27,30-33H,17,23,26H2,1-9H3/b18-16-/t27-,30-,31-,32-,33+/m1/s1.
What are the key properties of (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one?
(4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one has a molecular weight of 604.98 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one is sourced from PubChem (CID 11714178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).