(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one

C27H46O4Si — CID 10863531

IUPAC(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one
SMILESC=C1[C@@H](OCOC)CC[C@@]2(C)C(=O)C[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C27H46O4Si/c1-18-20-16-21-23(31-32(9,10)25(2,3)4)12-11-19(26(21,5)6)15-24(28)27(20,7)14-13-22(18)30-17-29-8/h12,19-22H,1,11,13-17H2,2-10H3/t19-,20-,21-,22+,27-/m1/s1
InChIKeyOWCXUTNBOSESAZ-MCAIBZCSSA-N
MW462.75 g/mol
LogP6.88
Rot. Bonds5

About (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one

(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one (PubChem CID 10863531) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one.

Molecular Properties

Compound Name(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one
PubChem CID10863531
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Name(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one
SMILESC=C1[C@@H](OCOC)CC[C@@]2(C)C(=O)C[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C27H46O4Si/c1-18-20-16-21-23(31-32(9,10)25(2,3)4)12-11-19(26(21,5)6)15-24(28)27(20,7)14-13-22(18)30-17-29-8/h12,19-22H,1,11,13-17H2,2-10H3/t19-,20-,21-,22+,27-/m1/s1
InChIKeyOWCXUTNBOSESAZ-MCAIBZCSSA-N
XLogP6.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 10917366
(1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one
CID 134959310
tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane
CID 10863238
(1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one
CID 11554177
tert-butyl-[[(1S,3S,5S,8S,9Z,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane
CID 23228828
(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione
CID 99772113
(1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one
CID 99772154
(4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one
CID 102224771
(3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione
CID 117070416
(3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one
CID 117070418
(3S,5S,8R,9R,10R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one
CID 117070429

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one?
The IUPAC name of (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one (CID 10863531) is (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one.
What is the SMILES notation for (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one?
The canonical SMILES for (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one is C=C1[C@@H](OCOC)CC[C@@]2(C)C(=O)C[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]12)C3(C)C.
What is the InChIKey of (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one?
The InChIKey is OWCXUTNBOSESAZ-MCAIBZCSSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-18-20-16-21-23(31-32(9,10)25(2,3)4)12-11-19(26(21,5)6)15-24(28)27(20,7)14-13-22(18)30-17-29-8/h12,19-22H,1,11,13-17H2,2-10H3/t19-,20-,21-,22+,27-/m1/s1.
What are the key properties of (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one?
(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one has a molecular weight of 462.75 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one is sourced from PubChem (CID 10863531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).