(1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

C25H42O3Si — CID 11327565

IUPAC(1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESC=C(C)[C@H]1CC(=O)C(C)=C2[C@@H]1[C@H](C(=C)C)O[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H42O3Si/c1-14(2)20-12-21(26)19(11)23-22(28-25(15(3)4)24(20)23)13-27-29(16(5)6,17(7)8)18(9)10/h16-18,20,22,24-25H,1,3,12-13H2,2,4-11H3/t20-,22-,24-,25+/m1/s1
InChIKeyVVYXFNYEUGEQBM-ZUUNWQIRSA-N
MW418.69 g/mol
LogP6.62
Rot. Bonds8

About (1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

(1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (PubChem CID 11327565) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is (1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.

Molecular Properties

Compound Name(1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
PubChem CID11327565
Molecular FormulaC25H42O3Si
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name(1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESC=C(C)[C@H]1CC(=O)C(C)=C2[C@@H]1[C@H](C(=C)C)O[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H42O3Si/c1-14(2)20-12-21(26)19(11)23-22(28-25(15(3)4)24(20)23)13-27-29(16(5)6,17(7)8)18(9)10/h16-18,20,22,24-25H,1,3,12-13H2,2,4-11H3/t20-,22-,24-,25+/m1/s1
InChIKeyVVYXFNYEUGEQBM-ZUUNWQIRSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 56.62
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The IUPAC name of (1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (CID 11327565) is (1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.
What is the SMILES notation for (1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The canonical SMILES for (1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is C=C(C)[C@H]1CC(=O)C(C)=C2[C@@H]1[C@H](C(=C)C)O[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The InChIKey is VVYXFNYEUGEQBM-ZUUNWQIRSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-14(2)20-12-21(26)19(11)23-22(28-25(15(3)4)24(20)23)13-27-29(16(5)6,17(7)8)18(9)10/h16-18,20,22,24-25H,1,3,12-13H2,2,4-11H3/t20-,22-,24-,25+/m1/s1.
What are the key properties of (1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
(1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one has a molecular weight of 418.69 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 11327565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).