[(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate

C18H26O5 — CID 5321812

IUPAC[(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
SMILESCC(C)=C(C)CC(=O)O[C@@H]1C=C[C@@]2(CO)OC(=O)C[C@H]2C1(C)C
InChIInChI=1S/C18H26O5/c1-11(2)12(3)8-15(20)22-14-6-7-18(10-19)13(17(14,4)5)9-16(21)23-18/h6-7,13-14,19H,8-10H2,1-5H3/t13-,14+,18-/m0/s1
InChIKeyMEOOEKUHUBRFQB-IYOUNJFTSA-N
MW322.40 g/mol
LogP2.53
Rot. Bonds4

About [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate

[(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate (PubChem CID 5321812) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate.

Molecular Properties

Compound Name[(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
PubChem CID5321812
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
SMILESCC(C)=C(C)CC(=O)O[C@@H]1C=C[C@@]2(CO)OC(=O)C[C@H]2C1(C)C
InChIInChI=1S/C18H26O5/c1-11(2)12(3)8-15(20)22-14-6-7-18(10-19)13(17(14,4)5)9-16(21)23-18/h6-7,13-14,19H,8-10H2,1-5H3/t13-,14+,18-/m0/s1
InChIKeyMEOOEKUHUBRFQB-IYOUNJFTSA-N
XLogP2.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate with MolForge

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Related Compounds

3-Isopropyl-4-methyl-pentanoic acid 2-hydroxy-1-[4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-yl]-ethyl ester
CID 44338687
3-Isopropyl-4,4-dimethyl-pentanoic acid 2-hydroxy-1-(4-nonylidene-5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 44338690
[(1S)-2-hydroxy-1-[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]ethyl] 4-methyl-3-propan-2-ylpentanoate
CID 44338696
(+)-Miliusane Ix
CID 11552004
Spiroleptosphol
CID 44561069
Trichocladinol G
CID 76332013
(3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
CID 5319335
[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
CID 5321813
Southern diol
CID 44564017
(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one
CID 155517562
methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate
CID 155519791
Spiroleptosphol C
CID 46207398

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate?
The IUPAC name of [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate (CID 5321812) is [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate.
What is the SMILES notation for [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate?
The canonical SMILES for [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate is CC(C)=C(C)CC(=O)O[C@@H]1C=C[C@@]2(CO)OC(=O)C[C@H]2C1(C)C.
What is the InChIKey of [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate?
The InChIKey is MEOOEKUHUBRFQB-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H26O5/c1-11(2)12(3)8-15(20)22-14-6-7-18(10-19)13(17(14,4)5)9-16(21)23-18/h6-7,13-14,19H,8-10H2,1-5H3/t13-,14+,18-/m0/s1.
What are the key properties of [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate?
[(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate has a molecular weight of 322.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate is sourced from PubChem (CID 5321812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).