[(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate

C26H38O8 — CID 154496888

IUPAC[(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate
SMILESC=C[C@@](C)(O)C[C@@H](OC(C)=O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2
InChIInChI=1S/C26H38O8/c1-9-24(6,31)13-22(34-18(5)29)26(8)15(2)12-20(33-17(4)28)23-19(26)10-11-21(30)25(23,7)14-32-16(3)27/h9,15,20,22,31H,1,10-14H2,2-8H3/t15-,20+,22+,24+,25-,26-/m0/s1
InChIKeyMFWAONAGQVIAJO-ASDKITHMSA-N
MW478.58 g/mol
LogP3.45
Rot. Bonds8

About [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate

[(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate (PubChem CID 154496888) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate
PubChem CID154496888
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name[(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate
SMILESC=C[C@@](C)(O)C[C@@H](OC(C)=O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2
InChIInChI=1S/C26H38O8/c1-9-24(6,31)13-22(34-18(5)29)26(8)15(2)12-20(33-17(4)28)23-19(26)10-11-21(30)25(23,7)14-32-16(3)27/h9,15,20,22,31H,1,10-14H2,2-8H3/t15-,20+,22+,24+,25-,26-/m0/s1
InChIKeyMFWAONAGQVIAJO-ASDKITHMSA-N
XLogP3.45
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate (CID 154496888) is [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate is C=C[C@@](C)(O)C[C@@H](OC(C)=O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2.
What is the InChIKey of [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate?
The InChIKey is MFWAONAGQVIAJO-ASDKITHMSA-N. The full InChI is InChI=1S/C26H38O8/c1-9-24(6,31)13-22(34-18(5)29)26(8)15(2)12-20(33-17(4)28)23-19(26)10-11-21(30)25(23,7)14-32-16(3)27/h9,15,20,22,31H,1,10-14H2,2-8H3/t15-,20+,22+,24+,25-,26-/m0/s1.
What are the key properties of [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate?
[(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate has a molecular weight of 478.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S,8R)-8-acetyloxy-5-[(1R,3S)-1-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 154496888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).