(3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione

C31H60O7Si2 — CID 54577930

IUPAC(3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC)[C@](C)(O[Si](C)(C)C(C)(C)C)CCC(=O)/C=C/[C@]1(C)O
InChIInChI=1S/C31H60O7Si2/c1-16-25-30(9,34)19-17-23(32)18-20-31(10,38-40(14,15)29(6,7)8)26(35-11)21-24(22(2)27(33)36-25)37-39(12,13)28(3,4)5/h17,19,22,24-26,34H,16,18,20-21H2,1-15H3/b19-17+/t22-,24+,25-,26-,30+,31-/m1/s1
InChIKeyCRSMOORZIVOUCP-BUQPIDLOSA-N
MW600.99 g/mol
LogP7.19
Rot. Bonds6

About (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione

(3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione (PubChem CID 54577930) has the molecular formula C31H60O7Si2 and a molecular weight of 600.99 g/mol. Its IUPAC name is (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione.

Molecular Properties

Compound Name(3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione
PubChem CID54577930
Molecular FormulaC31H60O7Si2
Molecular Weight600.99 g/mol
Exact Mass600.39
IUPAC Name(3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC)[C@](C)(O[Si](C)(C)C(C)(C)C)CCC(=O)/C=C/[C@]1(C)O
InChIInChI=1S/C31H60O7Si2/c1-16-25-30(9,34)19-17-23(32)18-20-31(10,38-40(14,15)29(6,7)8)26(35-11)21-24(22(2)27(33)36-25)37-39(12,13)28(3,4)5/h17,19,22,24-26,34H,16,18,20-21H2,1-15H3/b19-17+/t22-,24+,25-,26-,30+,31-/m1/s1
InChIKeyCRSMOORZIVOUCP-BUQPIDLOSA-N
XLogP7.19
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.99
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione with MolForge

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Launch Full Analysis

Related Compounds

Picronolide
CID 13817292
(3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 163045265
Pikronolide
CID 11025011
[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate
CID 54577711
[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate
CID 54577713
[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxynonanoate
CID 54578362
(3R,4S,6R,7R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,7,13-trimethyl-6-triethylsilyloxy-1-oxacyclotetradec-11-ene-2,10-dione
CID 54578364
[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate
CID 54578588
(3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 54578590
(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-enoic acid
CID 134866213
[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate
CID 135027414
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027416

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione?
The IUPAC name of (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione (CID 54577930) is (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione.
What is the SMILES notation for (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione?
The canonical SMILES for (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC)[C@](C)(O[Si](C)(C)C(C)(C)C)CCC(=O)/C=C/[C@]1(C)O.
What is the InChIKey of (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione?
The InChIKey is CRSMOORZIVOUCP-BUQPIDLOSA-N. The full InChI is InChI=1S/C31H60O7Si2/c1-16-25-30(9,34)19-17-23(32)18-20-31(10,38-40(14,15)29(6,7)8)26(35-11)21-24(22(2)27(33)36-25)37-39(12,13)28(3,4)5/h17,19,22,24-26,34H,16,18,20-21H2,1-15H3/b19-17+/t22-,24+,25-,26-,30+,31-/m1/s1.
What are the key properties of (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione?
(3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione has a molecular weight of 600.99 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione is sourced from PubChem (CID 54577930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).