(5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C21H28O5 — CID 163123434

IUPAC(5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCOC(=O)/C(C)=C/CC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21
InChIInChI=1S/C21H28O5/c1-12(6-5-7-14(3)21(25)26-4)16-9-8-13(2)19-17(16)10-15(20(23)24)11-18(19)22/h7,10-13,16,22H,5-6,8-9H2,1-4H3,(H,23,24)/b14-7+/t12-,13+,16-/m0/s1
InChIKeyCIOTYZFASUOYQU-DWQWOOPWSA-N
MW360.45 g/mol
LogP4.61
Rot. Bonds6

About (5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

(5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 163123434) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID163123434
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCOC(=O)/C(C)=C/CC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21
InChIInChI=1S/C21H28O5/c1-12(6-5-7-14(3)21(25)26-4)16-9-8-13(2)19-17(16)10-15(20(23)24)11-18(19)22/h7,10-13,16,22H,5-6,8-9H2,1-4H3,(H,23,24)/b14-7+/t12-,13+,16-/m0/s1
InChIKeyCIOTYZFASUOYQU-DWQWOOPWSA-N
XLogP4.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 163123434) is (5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is COC(=O)/C(C)=C/CC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21.
What is the InChIKey of (5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is CIOTYZFASUOYQU-DWQWOOPWSA-N. The full InChI is InChI=1S/C21H28O5/c1-12(6-5-7-14(3)21(25)26-4)16-9-8-13(2)19-17(16)10-15(20(23)24)11-18(19)22/h7,10-13,16,22H,5-6,8-9H2,1-4H3,(H,23,24)/b14-7+/t12-,13+,16-/m0/s1.
What are the key properties of (5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
(5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 163123434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).