(1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one

C27H48O4Si2 — CID 134949283

IUPAC(1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one
SMILESC=CC[C@]1(C(C)=O)C(=O)[C@]23CC[C@@]1(C)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]2[Si](C)(C)OC[C@H]3C
InChIInChI=1S/C27H48O4Si2/c1-12-14-27(20(3)28)23(29)26-16-15-25(27,7)21(13-17-30-33(10,11)24(4,5)6)22(26)32(8,9)31-18-19(26)2/h12,19,21-22H,1,13-18H2,2-11H3/t19-,21-,22-,25+,26+,27+/m1/s1
InChIKeyJDCSCXTVUDMLOM-UEXPRZRLSA-N
MW492.85 g/mol
LogP6.78
Rot. Bonds7

About (1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one

(1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one (PubChem CID 134949283) has the molecular formula C27H48O4Si2 and a molecular weight of 492.85 g/mol. Its IUPAC name is (1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one.

Molecular Properties

Compound Name(1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one
PubChem CID134949283
Molecular FormulaC27H48O4Si2
Molecular Weight492.85 g/mol
Exact Mass492.31
IUPAC Name(1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one
SMILESC=CC[C@]1(C(C)=O)C(=O)[C@]23CC[C@@]1(C)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]2[Si](C)(C)OC[C@H]3C
InChIInChI=1S/C27H48O4Si2/c1-12-14-27(20(3)28)23(29)26-16-15-25(27,7)21(13-17-30-33(10,11)24(4,5)6)22(26)32(8,9)31-18-19(26)2/h12,19,21-22H,1,13-18H2,2-11H3/t19-,21-,22-,25+,26+,27+/m1/s1
InChIKeyJDCSCXTVUDMLOM-UEXPRZRLSA-N
XLogP6.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.85
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one?
The IUPAC name of (1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one (CID 134949283) is (1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one.
What is the SMILES notation for (1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one?
The canonical SMILES for (1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one is C=CC[C@]1(C(C)=O)C(=O)[C@]23CC[C@@]1(C)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]2[Si](C)(C)OC[C@H]3C.
What is the InChIKey of (1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one?
The InChIKey is JDCSCXTVUDMLOM-UEXPRZRLSA-N. The full InChI is InChI=1S/C27H48O4Si2/c1-12-14-27(20(3)28)23(29)26-16-15-25(27,7)21(13-17-30-33(10,11)24(4,5)6)22(26)32(8,9)31-18-19(26)2/h12,19,21-22H,1,13-18H2,2-11H3/t19-,21-,22-,25+,26+,27+/m1/s1.
What are the key properties of (1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one?
(1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one has a molecular weight of 492.85 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one is sourced from PubChem (CID 134949283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).