(3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one

C33H56O3Si — CID 11364540

IUPAC(3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one
SMILESC/C1=C\CC2C(=O)[C@@H]3OC[C@@H](C)[C@@H]3[C@H]2C/C=C(\C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C33H56O3Si/c1-21(2)37(22(3)4,23(5)6)36-30-19-15-25(8)13-11-12-24(7)14-17-29-28(18-16-26(30)9)31-27(10)20-35-33(31)32(29)34/h13-14,16,21-23,27-31,33H,11-12,15,17-20H2,1-10H3/b24-14+,25-13+,26-16+/t27-,28+,29?,30+,31-,33-/m1/s1
InChIKeyYOWQDPXOTRXKEZ-ZAZHUQSFSA-N
MW528.89 g/mol
LogP9.21
Rot. Bonds5

About (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one

(3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one (PubChem CID 11364540) has the molecular formula C33H56O3Si and a molecular weight of 528.89 g/mol. Its IUPAC name is (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one.

Molecular Properties

Compound Name(3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one
PubChem CID11364540
Molecular FormulaC33H56O3Si
Molecular Weight528.89 g/mol
Exact Mass528.40
IUPAC Name(3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one
SMILESC/C1=C\CC2C(=O)[C@@H]3OC[C@@H](C)[C@@H]3[C@H]2C/C=C(\C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C33H56O3Si/c1-21(2)37(22(3)4,23(5)6)36-30-19-15-25(8)13-11-12-24(7)14-17-29-28(18-16-26(30)9)31-27(10)20-35-33(31)32(29)34/h13-14,16,21-23,27-31,33H,11-12,15,17-20H2,1-10H3/b24-14+,25-13+,26-16+/t27-,28+,29?,30+,31-,33-/m1/s1
InChIKeyYOWQDPXOTRXKEZ-ZAZHUQSFSA-N
XLogP9.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.89
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one?
The IUPAC name of (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one (CID 11364540) is (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one.
What is the SMILES notation for (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one?
The canonical SMILES for (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one is C/C1=C\CC2C(=O)[C@@H]3OC[C@@H](C)[C@@H]3[C@H]2C/C=C(\C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC/C(C)=C/CC1.
What is the InChIKey of (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one?
The InChIKey is YOWQDPXOTRXKEZ-ZAZHUQSFSA-N. The full InChI is InChI=1S/C33H56O3Si/c1-21(2)37(22(3)4,23(5)6)36-30-19-15-25(8)13-11-12-24(7)14-17-29-28(18-16-26(30)9)31-27(10)20-35-33(31)32(29)34/h13-14,16,21-23,27-31,33H,11-12,15,17-20H2,1-10H3/b24-14+,25-13+,26-16+/t27-,28+,29?,30+,31-,33-/m1/s1.
What are the key properties of (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one?
(3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one has a molecular weight of 528.89 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one is sourced from PubChem (CID 11364540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).