(2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one

C23H44O4Si — CID 10573748

IUPAC(2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](C)[C@@H](CCC2OCCCO2)CC1=O
InChIInChI=1S/C23H44O4Si/c1-17-9-11-20(18(2)16-27-28(6,7)23(3,4)5)21(24)15-19(17)10-12-22-25-13-8-14-26-22/h17-20,22H,8-16H2,1-7H3/t17-,18+,19-,20-/m0/s1
InChIKeySWHGWRPKMGYCAK-YRPNKDGESA-N
MW412.69 g/mol
LogP5.81
Rot. Bonds7

About (2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one

(2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one (PubChem CID 10573748) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is (2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one.

Molecular Properties

Compound Name(2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one
PubChem CID10573748
Molecular FormulaC23H44O4Si
Molecular Weight412.69 g/mol
Exact Mass412.30
IUPAC Name(2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](C)[C@@H](CCC2OCCCO2)CC1=O
InChIInChI=1S/C23H44O4Si/c1-17-9-11-20(18(2)16-27-28(6,7)23(3,4)5)21(24)15-19(17)10-12-22-25-13-8-14-26-22/h17-20,22H,8-16H2,1-7H3/t17-,18+,19-,20-/m0/s1
InChIKeySWHGWRPKMGYCAK-YRPNKDGESA-N
XLogP5.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one
CID 10020412
(2R,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one
CID 10526482
(2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one
CID 11796712
(2S,3R,4S,7S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3-[2-(1,3-dioxolan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one
CID 102064409

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one?
The IUPAC name of (2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one (CID 10573748) is (2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one.
What is the SMILES notation for (2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one?
The canonical SMILES for (2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one is C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](C)[C@@H](CCC2OCCCO2)CC1=O.
What is the InChIKey of (2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one?
The InChIKey is SWHGWRPKMGYCAK-YRPNKDGESA-N. The full InChI is InChI=1S/C23H44O4Si/c1-17-9-11-20(18(2)16-27-28(6,7)23(3,4)5)21(24)15-19(17)10-12-22-25-13-8-14-26-22/h17-20,22H,8-16H2,1-7H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of (2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one?
(2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one has a molecular weight of 412.69 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one is sourced from PubChem (CID 10573748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).