(1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one

C27H42O4Si — CID 158910749

IUPAC(1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one
SMILESC=C1C=C2[C@]3(C1)OC(=O)O[C@@H]3[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]3[C@@H](CC[C@]21C)C3(C)C
InChIInChI=1S/C27H42O4Si/c1-15-13-18-26(8)12-11-17-19(25(17,6)7)20(26)21(31-32(9,10)24(3,4)5)16(2)22-27(18,14-15)30-23(28)29-22/h13,16-17,19-22H,1,11-12,14H2,2-10H3/t16-,17+,19+,20+,21+,22+,26+,27-/m0/s1
InChIKeyZCOXJHBUNHLRDW-CJDDSYOOSA-N
MW458.72 g/mol
LogP6.88
Rot. Bonds2

About (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one

(1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one (PubChem CID 158910749) has the molecular formula C27H42O4Si and a molecular weight of 458.72 g/mol. Its IUPAC name is (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one.

Molecular Properties

Compound Name(1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one
PubChem CID158910749
Molecular FormulaC27H42O4Si
Molecular Weight458.72 g/mol
Exact Mass458.29
IUPAC Name(1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one
SMILESC=C1C=C2[C@]3(C1)OC(=O)O[C@@H]3[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]3[C@@H](CC[C@]21C)C3(C)C
InChIInChI=1S/C27H42O4Si/c1-15-13-18-26(8)12-11-17-19(25(17,6)7)20(26)21(31-32(9,10)24(3,4)5)16(2)22-27(18,14-15)30-23(28)29-22/h13,16-17,19-22H,1,11-12,14H2,2-10H3/t16-,17+,19+,20+,21+,22+,26+,27-/m0/s1
InChIKeyZCOXJHBUNHLRDW-CJDDSYOOSA-N
XLogP6.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one?
The IUPAC name of (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one (CID 158910749) is (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one.
What is the SMILES notation for (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one?
The canonical SMILES for (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one is C=C1C=C2[C@]3(C1)OC(=O)O[C@@H]3[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]3[C@@H](CC[C@]21C)C3(C)C.
What is the InChIKey of (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one?
The InChIKey is ZCOXJHBUNHLRDW-CJDDSYOOSA-N. The full InChI is InChI=1S/C27H42O4Si/c1-15-13-18-26(8)12-11-17-19(25(17,6)7)20(26)21(31-32(9,10)24(3,4)5)16(2)22-27(18,14-15)30-23(28)29-22/h13,16-17,19-22H,1,11-12,14H2,2-10H3/t16-,17+,19+,20+,21+,22+,26+,27-/m0/s1.
What are the key properties of (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one?
(1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one has a molecular weight of 458.72 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one is sourced from PubChem (CID 158910749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).