(1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde

C33H58O3Si2 — CID 15523848

IUPAC(1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-5-tri(propan-2-yl)silyloxypent-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/CCO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](CC#C[Si](C)(C)C)[C@@]12C=O
InChIInChI=1S/C33H58O3Si2/c1-23(2)29-19-18-28(10)33(22-34)30(17-15-21-37(11,12)13)36-32(31(29)33)27(9)16-14-20-35-38(24(3)4,25(5)6)26(7)8/h16,18,22-26,29-32H,14,17,19-20H2,1-13H3/b27-16+/t29-,30-,31+,32+,33-/m1/s1
InChIKeyAYTCRBQJNWVUGB-GWJSKBTKSA-N
MW559.00 g/mol
LogP8.98
Rot. Bonds11

About (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-5-tri(propan-2-yl)silyloxypent-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)-5-tri(propan-2-yl)silyloxypent-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde (PubChem CID 15523848) has the molecular formula C33H58O3Si2 and a molecular weight of 559.00 g/mol. Its IUPAC name is (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-5-tri(propan-2-yl)silyloxypent-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)-5-tri(propan-2-yl)silyloxypent-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde
PubChem CID15523848
Molecular FormulaC33H58O3Si2
Molecular Weight559.00 g/mol
Exact Mass558.39
IUPAC Name(1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-5-tri(propan-2-yl)silyloxypent-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/CCO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](CC#C[Si](C)(C)C)[C@@]12C=O
InChIInChI=1S/C33H58O3Si2/c1-23(2)29-19-18-28(10)33(22-34)30(17-15-21-37(11,12)13)36-32(31(29)33)27(9)16-14-20-35-38(24(3)4,25(5)6)26(7)8/h16,18,22-26,29-32H,14,17,19-20H2,1-13H3/b27-16+/t29-,30-,31+,32+,33-/m1/s1
InChIKeyAYTCRBQJNWVUGB-GWJSKBTKSA-N
XLogP8.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.00
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-tri(propan-2-yl)silyloxypent-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)-5-tri(propan-2-yl)silyloxypent-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde (CID 15523848) is (1R,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1-[(E)-5-tri(propan-2-yl)silyloxypent-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)-5-tri(propan-2-yl)silyloxypent-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)-5-tri(propan-2-yl)silyloxypent-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/CCO[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)-5-tri(propan-2-yl)silyloxypent-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde?
The InChIKey is AYTCRBQJNWVUGB-GWJSKBTKSA-N. The full InChI is InChI=1S/C33H58O3Si2/c1-23(2)29-19-18-28(10)33(22-34)30(17-15-21-37(11,12)13)36-32(31(29)33)27(9)16-14-20-35-38(24(3)4,25(5)6)26(7)8/h16,18,22-26,29-32H,14,17,19-20H2,1-13H3/b27-16+/t29-,30-,31+,32+,33-/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)-5-tri(propan-2-yl)silyloxypent-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)-5-tri(propan-2-yl)silyloxypent-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde has a molecular weight of 559.00 g/mol, XLogP of 8.98, 11 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)-5-tri(propan-2-yl)silyloxypent-2-en-2-yl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde is sourced from PubChem (CID 15523848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).