3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid

C21H28O7 — CID 156582564

IUPAC3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
SMILESCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H]2COC(C=CC(=O)O)=CC2=CC(=O)[C@@]1(C)O
InChIInChI=1S/C21H28O7/c1-5-12(2)8-13(3)20(25)28-19-16-11-27-15(6-7-18(23)24)9-14(16)10-17(22)21(19,4)26/h6-7,9-10,12-13,16,19,26H,5,8,11H2,1-4H3,(H,23,24)/t12-,13-,16-,19-,21+/m0/s1
InChIKeyBABRVDYMEWNGHT-KWHVVNMYSA-N
MW392.45 g/mol
LogP2.40
Rot. Bonds7

About 3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid

3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid (PubChem CID 156582564) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is 3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
PubChem CID156582564
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
SMILESCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H]2COC(C=CC(=O)O)=CC2=CC(=O)[C@@]1(C)O
InChIInChI=1S/C21H28O7/c1-5-12(2)8-13(3)20(25)28-19-16-11-27-15(6-7-18(23)24)9-14(16)10-17(22)21(19,4)26/h6-7,9-10,12-13,16,19,26H,5,8,11H2,1-4H3,(H,23,24)/t12-,13-,16-,19-,21+/m0/s1
InChIKeyBABRVDYMEWNGHT-KWHVVNMYSA-N
XLogP2.40
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid (CID 156582564) is 3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid is CC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H]2COC(C=CC(=O)O)=CC2=CC(=O)[C@@]1(C)O.
What is the InChIKey of 3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid?
The InChIKey is BABRVDYMEWNGHT-KWHVVNMYSA-N. The full InChI is InChI=1S/C21H28O7/c1-5-12(2)8-13(3)20(25)28-19-16-11-27-15(6-7-18(23)24)9-14(16)10-17(22)21(19,4)26/h6-7,9-10,12-13,16,19,26H,5,8,11H2,1-4H3,(H,23,24)/t12-,13-,16-,19-,21+/m0/s1.
What are the key properties of 3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid?
3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid has a molecular weight of 392.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 156582564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).