(2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one

C18H36O5Si — CID 10338596

IUPAC(2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](OCOC)[C@H](C)[C@H](O)C(=O)[C@H]1C
InChIInChI=1S/C18H36O5Si/c1-8-24(9-2,10-3)23-18-13(5)16(20)15(19)12(4)17(14(18)6)22-11-21-7/h12-15,17-19H,8-11H2,1-7H3/t12-,13-,14+,15+,17-,18-/m1/s1
InChIKeyHPVNHNMBVSLNSH-NUELNUSPSA-N
MW360.57 g/mol
LogP3.22
Rot. Bonds8

About (2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one

(2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one (PubChem CID 10338596) has the molecular formula C18H36O5Si and a molecular weight of 360.57 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one
PubChem CID10338596
Molecular FormulaC18H36O5Si
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC Name(2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](OCOC)[C@H](C)[C@H](O)C(=O)[C@H]1C
InChIInChI=1S/C18H36O5Si/c1-8-24(9-2,10-3)23-18-13(5)16(20)15(19)12(4)17(14(18)6)22-11-21-7/h12-15,17-19H,8-11H2,1-7H3/t12-,13-,14+,15+,17-,18-/m1/s1
InChIKeyHPVNHNMBVSLNSH-NUELNUSPSA-N
XLogP3.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 9982359
(2R,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 10344250
(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 12061297
7-[Tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 68910024
(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 71024078
(2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one
CID 10020412
(2R,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one
CID 10473708
(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methylhexan-3-one
CID 11214287
(2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal
CID 53236759

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one?
The IUPAC name of (2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one (CID 10338596) is (2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one.
What is the SMILES notation for (2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one?
The canonical SMILES for (2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](OCOC)[C@H](C)[C@H](O)C(=O)[C@H]1C.
What is the InChIKey of (2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one?
The InChIKey is HPVNHNMBVSLNSH-NUELNUSPSA-N. The full InChI is InChI=1S/C18H36O5Si/c1-8-24(9-2,10-3)23-18-13(5)16(20)15(19)12(4)17(14(18)6)22-11-21-7/h12-15,17-19H,8-11H2,1-7H3/t12-,13-,14+,15+,17-,18-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one?
(2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one has a molecular weight of 360.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one is sourced from PubChem (CID 10338596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).