(5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C21H28O5 — CID 101442329

IUPAC(5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@@H]([C@@H](C)CCC=C(C)C)c2cc(C(=O)O)cc(O)c21
InChIInChI=1S/C21H28O5/c1-12(2)6-5-7-13(3)16-8-9-19(26-14(4)22)20-17(16)10-15(21(24)25)11-18(20)23/h6,10-11,13,16,19,23H,5,7-9H2,1-4H3,(H,24,25)/t13-,16-,19+/m0/s1
InChIKeyMOARHDLWDNORBZ-IYJAJMOOSA-N
MW360.45 g/mol
LogP4.95
Rot. Bonds6

About (5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

(5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 101442329) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID101442329
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@@H]([C@@H](C)CCC=C(C)C)c2cc(C(=O)O)cc(O)c21
InChIInChI=1S/C21H28O5/c1-12(2)6-5-7-13(3)16-8-9-19(26-14(4)22)20-17(16)10-15(21(24)25)11-18(20)23/h6,10-11,13,16,19,23H,5,7-9H2,1-4H3,(H,24,25)/t13-,16-,19+/m0/s1
InChIKeyMOARHDLWDNORBZ-IYJAJMOOSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 101442329) is (5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CC(=O)O[C@@H]1CC[C@@H]([C@@H](C)CCC=C(C)C)c2cc(C(=O)O)cc(O)c21.
What is the InChIKey of (5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is MOARHDLWDNORBZ-IYJAJMOOSA-N. The full InChI is InChI=1S/C21H28O5/c1-12(2)6-5-7-13(3)16-8-9-19(26-14(4)22)20-17(16)10-15(21(24)25)11-18(20)23/h6,10-11,13,16,19,23H,5,7-9H2,1-4H3,(H,24,25)/t13-,16-,19+/m0/s1.
What are the key properties of (5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
(5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 101442329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).