(3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one

C19H32O7 — CID 10959672

IUPAC(3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one
SMILESCOCOC[C@]12CCC(C)=C[C@H]1OC(=O)[C@]2(C)[C@@H](CCCO)OCOC
InChIInChI=1S/C19H32O7/c1-14-7-8-19(11-24-12-22-3)16(10-14)26-17(21)18(19,2)15(6-5-9-20)25-13-23-4/h10,15-16,20H,5-9,11-13H2,1-4H3/t15-,16-,18+,19-/m1/s1
InChIKeyPTVBKKLKPOOOIC-ZAWLATJESA-N
MW372.46 g/mol
LogP2.03
Rot. Bonds11

About (3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one

(3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one (PubChem CID 10959672) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one
PubChem CID10959672
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name(3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one
SMILESCOCOC[C@]12CCC(C)=C[C@H]1OC(=O)[C@]2(C)[C@@H](CCCO)OCOC
InChIInChI=1S/C19H32O7/c1-14-7-8-19(11-24-12-22-3)16(10-14)26-17(21)18(19,2)15(6-5-9-20)25-13-23-4/h10,15-16,20H,5-9,11-13H2,1-4H3/t15-,16-,18+,19-/m1/s1
InChIKeyPTVBKKLKPOOOIC-ZAWLATJESA-N
XLogP2.03
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one?
The IUPAC name of (3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one (CID 10959672) is (3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one?
The canonical SMILES for (3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one is COCOC[C@]12CCC(C)=C[C@H]1OC(=O)[C@]2(C)[C@@H](CCCO)OCOC.
What is the InChIKey of (3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one?
The InChIKey is PTVBKKLKPOOOIC-ZAWLATJESA-N. The full InChI is InChI=1S/C19H32O7/c1-14-7-8-19(11-24-12-22-3)16(10-14)26-17(21)18(19,2)15(6-5-9-20)25-13-23-4/h10,15-16,20H,5-9,11-13H2,1-4H3/t15-,16-,18+,19-/m1/s1.
What are the key properties of (3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one?
(3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one has a molecular weight of 372.46 g/mol, XLogP of 2.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one is sourced from PubChem (CID 10959672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).