(2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one

C27H48O3Si — CID 139039094

IUPAC(2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one
SMILESCOC1=C[C@@]2(C)CCCCCCCCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=C1)C2=O
InChIInChI=1S/C27H48O3Si/c1-20(2)31(21(3)4,22(5)6)30-25-16-14-12-10-9-11-13-15-17-27(7)19-23(29-8)18-24(25)26(27)28/h18-22,25H,9-17H2,1-8H3/t25-,27-/m1/s1
InChIKeyWVSRESXBXQDNFW-XNMGPUDCSA-N
MW448.76 g/mol
LogP8.12
Rot. Bonds6

About (2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one

(2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one (PubChem CID 139039094) has the molecular formula C27H48O3Si and a molecular weight of 448.76 g/mol. Its IUPAC name is (2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one.

Molecular Properties

Compound Name(2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one
PubChem CID139039094
Molecular FormulaC27H48O3Si
Molecular Weight448.76 g/mol
Exact Mass448.34
IUPAC Name(2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one
SMILESCOC1=C[C@@]2(C)CCCCCCCCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=C1)C2=O
InChIInChI=1S/C27H48O3Si/c1-20(2)31(21(3)4,22(5)6)30-25-16-14-12-10-9-11-13-15-17-27(7)19-23(29-8)18-24(25)26(27)28/h18-22,25H,9-17H2,1-8H3/t25-,27-/m1/s1
InChIKeyWVSRESXBXQDNFW-XNMGPUDCSA-N
XLogP8.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.76
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3E,7E,11S)-13-methoxy-4,8,11-trimethyl-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7,12-tetraen-15-one
CID 24178865
(2S,3E,7E,11R)-13-methoxy-4,8,11-trimethyl-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7,12-tetraen-15-one
CID 24178866
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
1-[Tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-2-en-4-one
CID 102422283
(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 134940859
(2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 135070558
(3R,7R)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-7-(3-methylbut-2-en-1-yl)-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786780
(3R,7R)-7-((E)-but-2-en-1-yl)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786860
[(Z,1R,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate
CID 10860664
1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
CID 11039220
2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one
CID 11101623
(5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one
CID 11155419

Frequently Asked Questions

What is the IUPAC name of (2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one?
The IUPAC name of (2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one (CID 139039094) is (2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one.
What is the SMILES notation for (2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one?
The canonical SMILES for (2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one is COC1=C[C@@]2(C)CCCCCCCCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=C1)C2=O.
What is the InChIKey of (2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one?
The InChIKey is WVSRESXBXQDNFW-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H48O3Si/c1-20(2)31(21(3)4,22(5)6)30-25-16-14-12-10-9-11-13-15-17-27(7)19-23(29-8)18-24(25)26(27)28/h18-22,25H,9-17H2,1-8H3/t25-,27-/m1/s1.
What are the key properties of (2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one?
(2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one has a molecular weight of 448.76 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one is sourced from PubChem (CID 139039094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).