(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one

C31H39NO5 — CID 10368882

IUPAC(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCc2ccc(O)cc2)C3=O)C[C@H]1O
InChIInChI=1S/C31H39NO5/c1-20(2)7-5-8-21(3)9-6-15-31(4)28(35)18-25-27(34)17-24-26(29(25)37-31)19-32(30(24)36)16-14-22-10-12-23(33)13-11-22/h7,9-13,17,28,33-35H,5-6,8,14-16,18-19H2,1-4H3/b21-9+/t28-,31-/m1/s1
InChIKeyVXPNPWUFHMIFJE-LCVDRPHOSA-N
MW505.66 g/mol
LogP5.82
Rot. Bonds9

About (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one

(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one (PubChem CID 10368882) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one.

Molecular Properties

Compound Name(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
PubChem CID10368882
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCc2ccc(O)cc2)C3=O)C[C@H]1O
InChIInChI=1S/C31H39NO5/c1-20(2)7-5-8-21(3)9-6-15-31(4)28(35)18-25-27(34)17-24-26(29(25)37-31)19-32(30(24)36)16-14-22-10-12-23(33)13-11-22/h7,9-13,17,28,33-35H,5-6,8,14-16,18-19H2,1-4H3/b21-9+/t28-,31-/m1/s1
InChIKeyVXPNPWUFHMIFJE-LCVDRPHOSA-N
XLogP5.82
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?
The IUPAC name of (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one (CID 10368882) is (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one.
What is the SMILES notation for (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?
The canonical SMILES for (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one is CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCc2ccc(O)cc2)C3=O)C[C@H]1O.
What is the InChIKey of (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?
The InChIKey is VXPNPWUFHMIFJE-LCVDRPHOSA-N. The full InChI is InChI=1S/C31H39NO5/c1-20(2)7-5-8-21(3)9-6-15-31(4)28(35)18-25-27(34)17-24-26(29(25)37-31)19-32(30(24)36)16-14-22-10-12-23(33)13-11-22/h7,9-13,17,28,33-35H,5-6,8,14-16,18-19H2,1-4H3/b21-9+/t28-,31-/m1/s1.
What are the key properties of (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one has a molecular weight of 505.66 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one is sourced from PubChem (CID 10368882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).