2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid

C24H30O7 — CID 139588236

IUPAC2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@H](CC)CO)[C@@H]2C
InChIInChI=1S/C24H30O7/c1-5-17(13-25)8-6-7-9-21(27)31-19-11-10-18-12-20(26)24(30,16(3)22(28)29)14-23(18,4)15(19)2/h6-12,15,17,19,25,30H,3,5,13-14H2,1-2,4H3,(H,28,29)/b8-6+,9-7+/t15-,17-,19-,23+,24+/m0/s1
InChIKeyKHPKOLUDHGTNRD-SVNIFQBESA-N
MW430.50 g/mol
LogP2.51
Rot. Bonds8

About 2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid

2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 139588236) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID139588236
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@H](CC)CO)[C@@H]2C
InChIInChI=1S/C24H30O7/c1-5-17(13-25)8-6-7-9-21(27)31-19-11-10-18-12-20(26)24(30,16(3)22(28)29)14-23(18,4)15(19)2/h6-12,15,17,19,25,30H,3,5,13-14H2,1-2,4H3,(H,28,29)/b8-6+,9-7+/t15-,17-,19-,23+,24+/m0/s1
InChIKeyKHPKOLUDHGTNRD-SVNIFQBESA-N
XLogP2.51
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 139588236) is 2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@H](CC)CO)[C@@H]2C.
What is the InChIKey of 2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is KHPKOLUDHGTNRD-SVNIFQBESA-N. The full InChI is InChI=1S/C24H30O7/c1-5-17(13-25)8-6-7-9-21(27)31-19-11-10-18-12-20(26)24(30,16(3)22(28)29)14-23(18,4)15(19)2/h6-12,15,17,19,25,30H,3,5,13-14H2,1-2,4H3,(H,28,29)/b8-6+,9-7+/t15-,17-,19-,23+,24+/m0/s1.
What are the key properties of 2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 430.50 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 139588236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).