[(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate

C24H34O6 — CID 102429690

IUPAC[(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCc1cc2c(c(O)c1O)[C@H](C)C[C@@H](OC(C)=O)[C@H]2[C@@H](C)CCC=C(C)C
InChIInChI=1S/C24H34O6/c1-13(2)8-7-9-14(3)21-19-11-18(12-29-16(5)25)23(27)24(28)22(19)15(4)10-20(21)30-17(6)26/h8,11,14-15,20-21,27-28H,7,9-10,12H2,1-6H3/t14-,15+,20+,21-/m0/s1
InChIKeyHCXFGBUNINQDLC-RSMHBEIYSA-N
MW418.53 g/mol
LogP5.07
Rot. Bonds7

About [(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate

[(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate (PubChem CID 102429690) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
PubChem CID102429690
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCc1cc2c(c(O)c1O)[C@H](C)C[C@@H](OC(C)=O)[C@H]2[C@@H](C)CCC=C(C)C
InChIInChI=1S/C24H34O6/c1-13(2)8-7-9-14(3)21-19-11-18(12-29-16(5)25)23(27)24(28)22(19)15(4)10-20(21)30-17(6)26/h8,11,14-15,20-21,27-28H,7,9-10,12H2,1-6H3/t14-,15+,20+,21-/m0/s1
InChIKeyHCXFGBUNINQDLC-RSMHBEIYSA-N
XLogP5.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate (CID 102429690) is [(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate is CC(=O)OCc1cc2c(c(O)c1O)[C@H](C)C[C@@H](OC(C)=O)[C@H]2[C@@H](C)CCC=C(C)C.
What is the InChIKey of [(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
The InChIKey is HCXFGBUNINQDLC-RSMHBEIYSA-N. The full InChI is InChI=1S/C24H34O6/c1-13(2)8-7-9-14(3)21-19-11-18(12-29-16(5)25)23(27)24(28)22(19)15(4)10-20(21)30-17(6)26/h8,11,14-15,20-21,27-28H,7,9-10,12H2,1-6H3/t14-,15+,20+,21-/m0/s1.
What are the key properties of [(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
[(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate has a molecular weight of 418.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 102429690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).