(3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one

C24H36O2Si — CID 134836275

IUPAC(3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one
SMILESCC(C)(C)[Si](C)(C)OC1=C2CCCC[C@H]2[C@@H]2C(=O)C3C4C=CC(C4)C3[C@H]2C1
InChIInChI=1S/C24H36O2Si/c1-24(2,3)27(4,5)26-19-13-18-20-14-10-11-15(12-14)21(20)23(25)22(18)17-9-7-6-8-16(17)19/h10-11,14-15,17-18,20-22H,6-9,12-13H2,1-5H3/t14?,15?,17-,18-,20?,21?,22+/m1/s1
InChIKeyTVANOGOZKDZRJW-NNBPLUHTSA-N
MW384.64 g/mol
LogP6.11
Rot. Bonds2

About (3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one

(3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one (PubChem CID 134836275) has the molecular formula C24H36O2Si and a molecular weight of 384.64 g/mol. Its IUPAC name is (3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one.

Molecular Properties

Compound Name(3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one
PubChem CID134836275
Molecular FormulaC24H36O2Si
Molecular Weight384.64 g/mol
Exact Mass384.25
IUPAC Name(3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one
SMILESCC(C)(C)[Si](C)(C)OC1=C2CCCC[C@H]2[C@@H]2C(=O)C3C4C=CC(C4)C3[C@H]2C1
InChIInChI=1S/C24H36O2Si/c1-24(2,3)27(4,5)26-19-13-18-20-14-10-11-15(12-14)21(20)23(25)22(18)17-9-7-6-8-16(17)19/h10-11,14-15,17-18,20-22H,6-9,12-13H2,1-5H3/t14?,15?,17-,18-,20?,21?,22+/m1/s1
InChIKeyTVANOGOZKDZRJW-NNBPLUHTSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.64
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 25112090
(4S,5S)-3,3,7-trimethyl-8-((triethylsilyl)oxy)-4-vinylspiro[4.5]dec-7-en-1-one
CID 167311407
(4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 56985908
(4S)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 70485880
(1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10783961
(1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10860936
(1R,2R,5R,6R,7S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10968333
(3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one
CID 15747888
(1R,2R,3R,11S,12R,14R,15S)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one
CID 44475480
(1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
CID 71724201
(1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 71724202

Frequently Asked Questions

What is the IUPAC name of (3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one?
The IUPAC name of (3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one (CID 134836275) is (3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one.
What is the SMILES notation for (3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one?
The canonical SMILES for (3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one is CC(C)(C)[Si](C)(C)OC1=C2CCCC[C@H]2[C@@H]2C(=O)C3C4C=CC(C4)C3[C@H]2C1.
What is the InChIKey of (3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one?
The InChIKey is TVANOGOZKDZRJW-NNBPLUHTSA-N. The full InChI is InChI=1S/C24H36O2Si/c1-24(2,3)27(4,5)26-19-13-18-20-14-10-11-15(12-14)21(20)23(25)22(18)17-9-7-6-8-16(17)19/h10-11,14-15,17-18,20-22H,6-9,12-13H2,1-5H3/t14?,15?,17-,18-,20?,21?,22+/m1/s1.
What are the key properties of (3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one?
(3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one has a molecular weight of 384.64 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one is sourced from PubChem (CID 134836275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).