(2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one

C25H37NO7 — CID 162875166

IUPAC(2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
SMILESCC(=CCC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCO)C3=O)C[C@H]1O)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C25H37NO7/c1-15(7-8-20(29)24(2,3)32)6-5-9-25(4)21(30)13-17-19(28)12-16-18(22(17)33-25)14-26(10-11-27)23(16)31/h6,12,20-21,27-30,32H,5,7-11,13-14H2,1-4H3/t20-,21+,25+/m0/s1
InChIKeyARJSGSALIJXTLS-BPYKYCOYSA-N
MW463.57 g/mol
LogP2.03
Rot. Bonds9

About (2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one

(2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one (PubChem CID 162875166) has the molecular formula C25H37NO7 and a molecular weight of 463.57 g/mol. Its IUPAC name is (2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one.

Molecular Properties

Compound Name(2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
PubChem CID162875166
Molecular FormulaC25H37NO7
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name(2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
SMILESCC(=CCC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCO)C3=O)C[C@H]1O)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C25H37NO7/c1-15(7-8-20(29)24(2,3)32)6-5-9-25(4)21(30)13-17-19(28)12-16-18(22(17)33-25)14-26(10-11-27)23(16)31/h6,12,20-21,27-30,32H,5,7-11,13-14H2,1-4H3/t20-,21+,25+/m0/s1
InChIKeyARJSGSALIJXTLS-BPYKYCOYSA-N
XLogP2.03
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?
The IUPAC name of (2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one (CID 162875166) is (2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one.
What is the SMILES notation for (2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?
The canonical SMILES for (2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one is CC(=CCC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCO)C3=O)C[C@H]1O)CC[C@H](O)C(C)(C)O.
What is the InChIKey of (2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?
The InChIKey is ARJSGSALIJXTLS-BPYKYCOYSA-N. The full InChI is InChI=1S/C25H37NO7/c1-15(7-8-20(29)24(2,3)32)6-5-9-25(4)21(30)13-17-19(28)12-16-18(22(17)33-25)14-26(10-11-27)23(16)31/h6,12,20-21,27-30,32H,5,7-11,13-14H2,1-4H3/t20-,21+,25+/m0/s1.
What are the key properties of (2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?
(2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one has a molecular weight of 463.57 g/mol, XLogP of 2.03, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(7S)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-3,5-dihydroxy-8-(2-hydroxyethyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one is sourced from PubChem (CID 162875166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).