(1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde

C32H56O3Si2 — CID 11038864

IUPAC(1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde
SMILESCC1=CC[C@H](C(C)C)[C@H]2[C@H](/C(C)=C/CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](CC#C[Si](C)(C)C)[C@@]12C=O
InChIInChI=1S/C32H56O3Si2/c1-22(2)28-17-16-27(10)32(21-33)29(15-14-20-36(11,12)13)35-31(30(28)32)26(9)18-19-34-37(23(3)4,24(5)6)25(7)8/h16,18,21-25,28-31H,15,17,19H2,1-13H3/b26-18+/t28-,29-,30+,31+,32-/m1/s1
InChIKeyCEYLXXVMTYZDQM-XFARFVMCSA-N
MW544.97 g/mol
LogP8.59
Rot. Bonds10

About (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde

(1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde (PubChem CID 11038864) has the molecular formula C32H56O3Si2 and a molecular weight of 544.97 g/mol. Its IUPAC name is (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde.

Molecular Properties

Compound Name(1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde
PubChem CID11038864
Molecular FormulaC32H56O3Si2
Molecular Weight544.97 g/mol
Exact Mass544.38
IUPAC Name(1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde
SMILESCC1=CC[C@H](C(C)C)[C@H]2[C@H](/C(C)=C/CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](CC#C[Si](C)(C)C)[C@@]12C=O
InChIInChI=1S/C32H56O3Si2/c1-22(2)28-17-16-27(10)32(21-33)29(15-14-20-36(11,12)13)35-31(30(28)32)26(9)18-19-34-37(23(3)4,24(5)6)25(7)8/h16,18,21-25,28-31H,15,17,19H2,1-13H3/b26-18+/t28-,29-,30+,31+,32-/m1/s1
InChIKeyCEYLXXVMTYZDQM-XFARFVMCSA-N
XLogP8.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde?
The IUPAC name of (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde (CID 11038864) is (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde.
What is the SMILES notation for (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde?
The canonical SMILES for (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde is CC1=CC[C@H](C(C)C)[C@H]2[C@H](/C(C)=C/CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](CC#C[Si](C)(C)C)[C@@]12C=O.
What is the InChIKey of (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde?
The InChIKey is CEYLXXVMTYZDQM-XFARFVMCSA-N. The full InChI is InChI=1S/C32H56O3Si2/c1-22(2)28-17-16-27(10)32(21-33)29(15-14-20-36(11,12)13)35-31(30(28)32)26(9)18-19-34-37(23(3)4,24(5)6)25(7)8/h16,18,21-25,28-31H,15,17,19H2,1-13H3/b26-18+/t28-,29-,30+,31+,32-/m1/s1.
What are the key properties of (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde?
(1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde has a molecular weight of 544.97 g/mol, XLogP of 8.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde is sourced from PubChem (CID 11038864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).