(3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

C25H36O6 — CID 122184714

IUPAC(3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESC/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C25H36O6/c1-15(7-6-8-16(2)10-12-22(28)25(4,5)30)9-11-18-19-13-17(3)31-24(29)23(19)21(27)14-20(18)26/h8-9,14,17,22,26-28,30H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t17-,22?/m1/s1
InChIKeyCBQSQQCAFNEQFL-AVSQOZGVSA-N
MW432.56 g/mol
LogP4.33
Rot. Bonds9

About (3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

(3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 122184714) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID122184714
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESC/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C25H36O6/c1-15(7-6-8-16(2)10-12-22(28)25(4,5)30)9-11-18-19-13-17(3)31-24(29)23(19)21(27)14-20(18)26/h8-9,14,17,22,26-28,30H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t17-,22?/m1/s1
InChIKeyCBQSQQCAFNEQFL-AVSQOZGVSA-N
XLogP4.33
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 139585020
(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
3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one
CID 163167406
3-[(2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 164609535
3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,4-dihydroxy-6-methylbenzaldehyde
CID 85199232
(3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 162803519
2-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 75149545
2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 101242469
(2Z,6Z)-3,7,11-trimethyldodeca-2,6-diene-1,10,11-triol
CID 15378080
5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 162983933
(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 72704485
(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 101480805

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one (CID 122184714) is (3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one is C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CC/C=C(\C)CCC(O)C(C)(C)O.
What is the InChIKey of (3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is CBQSQQCAFNEQFL-AVSQOZGVSA-N. The full InChI is InChI=1S/C25H36O6/c1-15(7-6-8-16(2)10-12-22(28)25(4,5)30)9-11-18-19-13-17(3)31-24(29)23(19)21(27)14-20(18)26/h8-9,14,17,22,26-28,30H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t17-,22?/m1/s1.
What are the key properties of (3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
(3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 432.56 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 122184714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).