(3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one

C30H42O7 — CID 163047788

IUPAC(3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one
SMILESC=C[C@]1(C)C[C@@H]2OC(=O)C(CO)=C2C[C@@H]1C(=C)CC[C@@H](C)C1=C[C@H]2[C@@H](C[C@@]1(C)CC)OC(=O)[C@@]2(O)CO
InChIInChI=1S/C30H42O7/c1-7-28(5)13-24-19(20(15-31)26(33)36-24)11-21(28)17(3)9-10-18(4)22-12-23-25(14-29(22,6)8-2)37-27(34)30(23,35)16-32/h7,12,18,21,23-25,31-32,35H,1,3,8-11,13-16H2,2,4-6H3/t18-,21-,23+,24+,25-,28-,29-,30-/m1/s1
InChIKeyWVKHAFXROTZVLY-ICKPZWNASA-N
MW514.66 g/mol
LogP3.79
Rot. Bonds9

About (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one

(3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one (PubChem CID 163047788) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one
PubChem CID163047788
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name(3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one
SMILESC=C[C@]1(C)C[C@@H]2OC(=O)C(CO)=C2C[C@@H]1C(=C)CC[C@@H](C)C1=C[C@H]2[C@@H](C[C@@]1(C)CC)OC(=O)[C@@]2(O)CO
InChIInChI=1S/C30H42O7/c1-7-28(5)13-24-19(20(15-31)26(33)36-24)11-21(28)17(3)9-10-18(4)22-12-23-25(14-29(22,6)8-2)37-27(34)30(23,35)16-32/h7,12,18,21,23-25,31-32,35H,1,3,8-11,13-16H2,2,4-6H3/t18-,21-,23+,24+,25-,28-,29-,30-/m1/s1
InChIKeyWVKHAFXROTZVLY-ICKPZWNASA-N
XLogP3.79
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one?
The IUPAC name of (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one (CID 163047788) is (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one?
The canonical SMILES for (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one is C=C[C@]1(C)C[C@@H]2OC(=O)C(CO)=C2C[C@@H]1C(=C)CC[C@@H](C)C1=C[C@H]2[C@@H](C[C@@]1(C)CC)OC(=O)[C@@]2(O)CO.
What is the InChIKey of (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one?
The InChIKey is WVKHAFXROTZVLY-ICKPZWNASA-N. The full InChI is InChI=1S/C30H42O7/c1-7-28(5)13-24-19(20(15-31)26(33)36-24)11-21(28)17(3)9-10-18(4)22-12-23-25(14-29(22,6)8-2)37-27(34)30(23,35)16-32/h7,12,18,21,23-25,31-32,35H,1,3,8-11,13-16H2,2,4-6H3/t18-,21-,23+,24+,25-,28-,29-,30-/m1/s1.
What are the key properties of (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one?
(3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one has a molecular weight of 514.66 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one is sourced from PubChem (CID 163047788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).