(2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one

C33H70O5Si2 — CID 10746190

IUPAC(2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one
SMILESC[C@H](CO)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCCO
InChIInChI=1S/C33H70O5Si2/c1-25(24-35)17-22-30(37-39(11,12)32(5,6)7)26(2)18-20-29(36)21-19-28(4)31(27(3)16-15-23-34)38-40(13,14)33(8,9)10/h25-28,30-31,34-35H,15-24H2,1-14H3/t25-,26+,27+,28-,30-,31-/m0/s1
InChIKeyVUDZOZJUCFCDHS-KUGJVLABSA-N
MW603.09 g/mol
LogP8.99
Rot. Bonds20

About (2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one

(2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one (PubChem CID 10746190) has the molecular formula C33H70O5Si2 and a molecular weight of 603.09 g/mol. Its IUPAC name is (2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one.

Molecular Properties

Compound Name(2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one
PubChem CID10746190
Molecular FormulaC33H70O5Si2
Molecular Weight603.09 g/mol
Exact Mass602.48
IUPAC Name(2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one
SMILESC[C@H](CO)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCCO
InChIInChI=1S/C33H70O5Si2/c1-25(24-35)17-22-30(37-39(11,12)32(5,6)7)26(2)18-20-29(36)21-19-28(4)31(27(3)16-15-23-34)38-40(13,14)33(8,9)10/h25-28,30-31,34-35H,15-24H2,1-14H3/t25-,26+,27+,28-,30-,31-/m0/s1
InChIKeyVUDZOZJUCFCDHS-KUGJVLABSA-N
XLogP8.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.09
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,6S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethylnonan-5-one
CID 13891761
(6R,7S,8R)-6-hydroxy-7,9-dimethyl-8-triethylsilyloxydecane-2,4-dione
CID 11152128
(2S,3S,5R)-2-hexyl-3-hydroxy-5-((triisopropylsilyl)oxy)hexadecanoic acid
CID 11353049
(7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9-dimethyldecane-2,4-dione
CID 11462076
(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
CID 11620544
(3R,4S,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethylnonan-5-one
CID 13891763
(3R,4S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethylnonan-5-one
CID 13891764
(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,7-dimethyloctan-2-one
CID 15202437
(4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,7-dimethyloctan-2-one
CID 15202438
(3R,7R,11R,15R)-1,16-Bis(tert-butyldimethylsilyloxy)-11-hydroxy-3,7,11,15-tetramethyl-4-hexadecanone
CID 23727962
(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
CID 25140052
(6R,7S,8R)-6-hydroxy-3,7,9-trimethyl-8-triethylsilyloxydecane-2,4-dione
CID 134969780

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one?
The IUPAC name of (2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one (CID 10746190) is (2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one.
What is the SMILES notation for (2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one?
The canonical SMILES for (2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one is C[C@H](CO)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCCO.
What is the InChIKey of (2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one?
The InChIKey is VUDZOZJUCFCDHS-KUGJVLABSA-N. The full InChI is InChI=1S/C33H70O5Si2/c1-25(24-35)17-22-30(37-39(11,12)32(5,6)7)26(2)18-20-29(36)21-19-28(4)31(27(3)16-15-23-34)38-40(13,14)33(8,9)10/h25-28,30-31,34-35H,15-24H2,1-14H3/t25-,26+,27+,28-,30-,31-/m0/s1.
What are the key properties of (2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one?
(2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one has a molecular weight of 603.09 g/mol, XLogP of 8.99, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R,12S,13S,14R)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-1,17-dihydroxy-2,6,12,14-tetramethylheptadecan-9-one is sourced from PubChem (CID 10746190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).