(4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol

C21H42O4Si — CID 11406548

IUPAC(4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol
SMILESC=CC[C@H](O)C[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CC1OCCCO1
InChIInChI=1S/C21H42O4Si/c1-7-12-19(22)15-17(5)21(25-26(8-2,9-3)10-4)18(6)16-20-23-13-11-14-24-20/h7,17-22H,1,8-16H2,2-6H3/t17-,18+,19+,21+/m1/s1
InChIKeyTZAHEFTVYGLADB-JKBKZWBZSA-N
MW386.65 g/mol
LogP5.13
Rot. Bonds13

About (4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol

(4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol (PubChem CID 11406548) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is (4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol.

Molecular Properties

Compound Name(4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol
PubChem CID11406548
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Name(4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol
SMILESC=CC[C@H](O)C[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CC1OCCCO1
InChIInChI=1S/C21H42O4Si/c1-7-12-19(22)15-17(5)21(25-26(8-2,9-3)10-4)18(6)16-20-23-13-11-14-24-20/h7,17-22H,1,8-16H2,2-6H3/t17-,18+,19+,21+/m1/s1
InChIKeyTZAHEFTVYGLADB-JKBKZWBZSA-N
XLogP5.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-ol
CID 11123792
(Z,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol
CID 12158800
(2R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(oxan-2-yloxy)oct-7-en-4-ol
CID 15981858
(2S)-1-[(2S,4R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-3,3-dimethylpent-4-en-2-ol
CID 44208040
[(4S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-(1,3-dioxan-2-yl)-6,8-dimethylnon-1-en-4-yl] methanesulfonate
CID 101716250
4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol
CID 134866331
(2R,3S,4R,5R,6R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-ol
CID 135054268
(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-6-(2-hydroxyethyl)oxan-2-ol
CID 135086556
(2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol
CID 162419464
(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-5-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentane-1,4-diol
CID 11014236
(3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-en-1-ol
CID 11760912
(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol
CID 59678389

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol?
The IUPAC name of (4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol (CID 11406548) is (4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol.
What is the SMILES notation for (4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol?
The canonical SMILES for (4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol is C=CC[C@H](O)C[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CC1OCCCO1.
What is the InChIKey of (4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol?
The InChIKey is TZAHEFTVYGLADB-JKBKZWBZSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-7-12-19(22)15-17(5)21(25-26(8-2,9-3)10-4)18(6)16-20-23-13-11-14-24-20/h7,17-22H,1,8-16H2,2-6H3/t17-,18+,19+,21+/m1/s1.
What are the key properties of (4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol?
(4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol has a molecular weight of 386.65 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7S,8S)-9-(1,3-dioxan-2-yl)-6,8-dimethyl-7-triethylsilyloxynon-1-en-4-ol is sourced from PubChem (CID 11406548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).