(4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one

C21H30O6 — CID 88930292

IUPAC(4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one
SMILESCC[C@H]1C2=C(CC[C@]1(C)[C@]13O[C@H]1[C@@H]1O[C@]1(C(C)C)[C@@H](O)[C@@]3(C)O)C(=O)OC2
InChIInChI=1S/C21H30O6/c1-6-13-12-9-25-16(22)11(12)7-8-18(13,4)21-15(27-21)14-20(26-14,10(2)3)17(23)19(21,5)24/h10,13-15,17,23-24H,6-9H2,1-5H3/t13-,14-,15-,17-,18-,19+,20-,21+/m0/s1
InChIKeyPAHBYLWEYUAOAX-PXECCSRGSA-N
MW378.47 g/mol
LogP1.72
Rot. Bonds3

About (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one

(4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 88930292) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID88930292
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one
SMILESCC[C@H]1C2=C(CC[C@]1(C)[C@]13O[C@H]1[C@@H]1O[C@]1(C(C)C)[C@@H](O)[C@@]3(C)O)C(=O)OC2
InChIInChI=1S/C21H30O6/c1-6-13-12-9-25-16(22)11(12)7-8-18(13,4)21-15(27-21)14-20(26-14,10(2)3)17(23)19(21,5)24/h10,13-15,17,23-24H,6-9H2,1-5H3/t13-,14-,15-,17-,18-,19+,20-,21+/m0/s1
InChIKeyPAHBYLWEYUAOAX-PXECCSRGSA-N
XLogP1.72
TPSA91.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one (CID 88930292) is (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one is CC[C@H]1C2=C(CC[C@]1(C)[C@]13O[C@H]1[C@@H]1O[C@]1(C(C)C)[C@@H](O)[C@@]3(C)O)C(=O)OC2.
What is the InChIKey of (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is PAHBYLWEYUAOAX-PXECCSRGSA-N. The full InChI is InChI=1S/C21H30O6/c1-6-13-12-9-25-16(22)11(12)7-8-18(13,4)21-15(27-21)14-20(26-14,10(2)3)17(23)19(21,5)24/h10,13-15,17,23-24H,6-9H2,1-5H3/t13-,14-,15-,17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one?
(4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 378.47 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 88930292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).