(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol

C39H72O5Si2 — CID 101494848

IUPAC(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@@H](C[C@H](O)/C(C)=C/[C@@H](CC)COCc1ccccc1)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H72O5Si2/c1-17-22-35(43-45(13,14)37(4,5)6)39(10,11)36(44-46(15,16)38(7,8)9)27-33(41-12)26-34(40)30(3)25-31(18-2)28-42-29-32-23-20-19-21-24-32/h17,19-21,23-25,31,33-36,40H,1,18,22,26-29H2,2-16H3/b30-25+/t31-,33-,34+,35+,36+/m1/s1
InChIKeyVZSWEXGHWRONER-ACNHLIECSA-N
MW677.17 g/mol
LogP10.71
Rot. Bonds20

About (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol

(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol (PubChem CID 101494848) has the molecular formula C39H72O5Si2 and a molecular weight of 677.17 g/mol. Its IUPAC name is (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol.

Molecular Properties

Compound Name(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol
PubChem CID101494848
Molecular FormulaC39H72O5Si2
Molecular Weight677.17 g/mol
Exact Mass676.49
IUPAC Name(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@@H](C[C@H](O)/C(C)=C/[C@@H](CC)COCc1ccccc1)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H72O5Si2/c1-17-22-35(43-45(13,14)37(4,5)6)39(10,11)36(44-46(15,16)38(7,8)9)27-33(41-12)26-34(40)30(3)25-31(18-2)28-42-29-32-23-20-19-21-24-32/h17,19-21,23-25,31,33-36,40H,1,18,22,26-29H2,2-16H3/b30-25+/t31-,33-,34+,35+,36+/m1/s1
InChIKeyVZSWEXGHWRONER-ACNHLIECSA-N
XLogP10.71
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.17
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal
CID 101494851
methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate
CID 140746917
(E,2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxyhex-4-ene-2,3-diol
CID 11348751
(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol
CID 174039793
(E,4S,6R,9S,10R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,2,4,6,8,10-hexamethyl-12-phenylmethoxydodec-7-en-3-ol
CID 164887777
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol
CID 102465386
(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one
CID 67268331
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
(4R,6R)-5,5-dimethyl-6-phenylmethoxynona-1,8-dien-4-ol
CID 25018953
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635

Frequently Asked Questions

What is the IUPAC name of (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol?
The IUPAC name of (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol (CID 101494848) is (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol.
What is the SMILES notation for (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol?
The canonical SMILES for (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol is C=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@@H](C[C@H](O)/C(C)=C/[C@@H](CC)COCc1ccccc1)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol?
The InChIKey is VZSWEXGHWRONER-ACNHLIECSA-N. The full InChI is InChI=1S/C39H72O5Si2/c1-17-22-35(43-45(13,14)37(4,5)6)39(10,11)36(44-46(15,16)38(7,8)9)27-33(41-12)26-34(40)30(3)25-31(18-2)28-42-29-32-23-20-19-21-24-32/h17,19-21,23-25,31,33-36,40H,1,18,22,26-29H2,2-16H3/b30-25+/t31-,33-,34+,35+,36+/m1/s1.
What are the key properties of (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol?
(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol has a molecular weight of 677.17 g/mol, XLogP of 10.71, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol is sourced from PubChem (CID 101494848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).