(3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one

C25H36O7 — CID 139589679

About (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one

(3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 139589679) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

• Compound Name: (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one
• PubChem CID: 139589679
• Molecular Formula: C25H36O7
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.25
• IUPAC Name: (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one
• SMILES: C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CCC(O)[C@]1(C)CC[C@@H](C(C)(C)O)O1
• InChI: InChI=1S/C25H36O7/c1-14(7-9-20(28)25(5)11-10-21(32-25)24(3,4)30)6-8-16-17-12-15(2)31-23(29)22(17)19(27)13-18(16)26/h6,13,15,20-21,26-28,30H,7-12H2,1-5H3/b14-6+/t15-,20?,21+,25+/m1/s1
• InChIKey: LOGCDVOTLLOBOP-FVYZGOSKSA-N
• XLogP: 3.54
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one?

The IUPAC name of (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one (CID 139589679) is (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one.

What is the SMILES notation for (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one?

The canonical SMILES for (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one is C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CCC(O)[C@]1(C)CC[C@@H](C(C)(C)O)O1.

What is the InChIKey of (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one?

The InChIKey is LOGCDVOTLLOBOP-FVYZGOSKSA-N. The full InChI is InChI=1S/C25H36O7/c1-14(7-9-20(28)25(5)11-10-21(32-25)24(3,4)30)6-8-16-17-12-15(2)31-23(29)22(17)19(27)13-18(16)26/h6,13,15,20-21,26-28,30H,7-12H2,1-5H3/b14-6+/t15-,20?,21+,25+/m1/s1.

What are the key properties of (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one?

(3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 448.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 139589679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).