(3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one

C20H38ClNO2Si — CID 58139601

IUPAC(3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one
SMILESC/C(Cl)=C\C[C@@H](C/C=C\CC(=O)[C@@H](N)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38ClNO2Si/c1-15(2)19(22)18(23)12-10-9-11-17(14-13-16(3)21)24-25(7,8)20(4,5)6/h9-10,13,15,17,19H,11-12,14,22H2,1-8H3/b10-9-,16-13+/t17-,19+/m1/s1
InChIKeyANTCRRVJRFTUBB-IPPSFGBWSA-N
MW388.07 g/mol
LogP5.80
Rot. Bonds10

About (3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one

(3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one (PubChem CID 58139601) has the molecular formula C20H38ClNO2Si and a molecular weight of 388.07 g/mol. Its IUPAC name is (3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one.

Molecular Properties

Compound Name(3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one
PubChem CID58139601
Molecular FormulaC20H38ClNO2Si
Molecular Weight388.07 g/mol
Exact Mass387.24
IUPAC Name(3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one
SMILESC/C(Cl)=C\C[C@@H](C/C=C\CC(=O)[C@@H](N)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38ClNO2Si/c1-15(2)19(22)18(23)12-10-9-11-17(14-13-16(3)21)24-25(7,8)20(4,5)6/h9-10,13,15,17,19H,11-12,14,22H2,1-8H3/b10-9-,16-13+/t17-,19+/m1/s1
InChIKeyANTCRRVJRFTUBB-IPPSFGBWSA-N
XLogP5.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.07
LogP ≤ 55.80
H-Bond Donors ≤ 51
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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Related Compounds

(E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide
CID 58139641
(2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide
CID 91867805
(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid
CID 158285954
2-amino-N-[(1Z,6E)-7-chloro-4-methoxyocta-1,6-dienyl]-3,3-dimethylbutanamide
CID 144749541
(2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxyocta-1,6-dienyl]-2,3,3-trimethylbutanamide
CID 88857389
(2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide
CID 140556307
[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate
CID 11059811
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-5-enoate
CID 10424227
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane
CID 58139537
(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
CID 58139578
(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
CID 88857360

Frequently Asked Questions

What is the IUPAC name of (3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one?
The IUPAC name of (3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one (CID 58139601) is (3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one.
What is the SMILES notation for (3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one?
The canonical SMILES for (3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one is C/C(Cl)=C\C[C@@H](C/C=C\CC(=O)[C@@H](N)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one?
The InChIKey is ANTCRRVJRFTUBB-IPPSFGBWSA-N. The full InChI is InChI=1S/C20H38ClNO2Si/c1-15(2)19(22)18(23)12-10-9-11-17(14-13-16(3)21)24-25(7,8)20(4,5)6/h9-10,13,15,17,19H,11-12,14,22H2,1-8H3/b10-9-,16-13+/t17-,19+/m1/s1.
What are the key properties of (3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one?
(3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one has a molecular weight of 388.07 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one is sourced from PubChem (CID 58139601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).