(1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione

C28H44O5Si — CID 11113710

IUPAC(1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione
SMILESC=C1/C=C/[C@@H]([C@H](C)C(=C)C)OC(=O)CC(=O)[C@H](C)C(=C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2C1
InChIInChI=1S/C28H44O5Si/c1-17(2)20(5)23-13-12-18(3)14-24-27(32-24)25(33-34(10,11)28(7,8)9)15-19(4)21(6)22(29)16-26(30)31-23/h12-13,20-21,23-25,27H,1,3-4,14-16H2,2,5-11H3/b13-12+/t20-,21-,23+,24+,25+,27-/m1/s1
InChIKeyZEFHBWPPAHMQAO-BEQZYGASSA-N
MW488.74 g/mol
LogP6.33
Rot. Bonds4

About (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione

(1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione (PubChem CID 11113710) has the molecular formula C28H44O5Si and a molecular weight of 488.74 g/mol. Its IUPAC name is (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione.

Molecular Properties

Compound Name(1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione
PubChem CID11113710
Molecular FormulaC28H44O5Si
Molecular Weight488.74 g/mol
Exact Mass488.30
IUPAC Name(1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione
SMILESC=C1/C=C/[C@@H]([C@H](C)C(=C)C)OC(=O)CC(=O)[C@H](C)C(=C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2C1
InChIInChI=1S/C28H44O5Si/c1-17(2)20(5)23-13-12-18(3)14-24-27(32-24)25(33-34(10,11)28(7,8)9)15-19(4)21(6)22(29)16-26(30)31-23/h12-13,20-21,23-25,27H,1,3-4,14-16H2,2,5-11H3/b13-12+/t20-,21-,23+,24+,25+,27-/m1/s1
InChIKeyZEFHBWPPAHMQAO-BEQZYGASSA-N
XLogP6.33
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione with MolForge

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Related Compounds

[(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate
CID 56930163
[(3S,4E,6S,7R,10R)-2-[(2E,4E)-6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 88905799
[(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 88906032
(7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid
CID 89057375
methyl (3R,6R,7S,8E,10R,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoate
CID 89057401
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
(3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one
CID 56930302
[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
CID 122227997
ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
CID 134841639

Frequently Asked Questions

What is the IUPAC name of (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione?
The IUPAC name of (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione (CID 11113710) is (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione.
What is the SMILES notation for (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione?
The canonical SMILES for (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione is C=C1/C=C/[C@@H]([C@H](C)C(=C)C)OC(=O)CC(=O)[C@H](C)C(=C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2C1.
What is the InChIKey of (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione?
The InChIKey is ZEFHBWPPAHMQAO-BEQZYGASSA-N. The full InChI is InChI=1S/C28H44O5Si/c1-17(2)20(5)23-13-12-18(3)14-24-27(32-24)25(33-34(10,11)28(7,8)9)15-19(4)21(6)22(29)16-26(30)31-23/h12-13,20-21,23-25,27H,1,3-4,14-16H2,2,5-11H3/b13-12+/t20-,21-,23+,24+,25+,27-/m1/s1.
What are the key properties of (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione?
(1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione has a molecular weight of 488.74 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione is sourced from PubChem (CID 11113710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).