[(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate

C27H32O6 — CID 122177455

IUPAC[(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
SMILESCC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1
InChIInChI=1S/C27H32O6/c1-17-9-8-12-20-25(2,14-13-18-15-21(28)32-16-18)27(4,31)22(29)23(26(17,20)3)33-24(30)19-10-6-5-7-11-19/h5-7,9-11,13-15,20,22-23,29,31H,8,12,16H2,1-4H3/b14-13+/t20-,22+,23+,25-,26+,27+/m1/s1
InChIKeyKLMMDOWRUHAJIA-VGEMKEAXSA-N
MW452.55 g/mol
LogP3.75
Rot. Bonds4

About [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate

[(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate (PubChem CID 122177455) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
PubChem CID122177455
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name[(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
SMILESCC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1
InChIInChI=1S/C27H32O6/c1-17-9-8-12-20-25(2,14-13-18-15-21(28)32-16-18)27(4,31)22(29)23(26(17,20)3)33-24(30)19-10-6-5-7-11-19/h5-7,9-11,13-15,20,22-23,29,31H,8,12,16H2,1-4H3/b14-13+/t20-,22+,23+,25-,26+,27+/m1/s1
InChIKeyKLMMDOWRUHAJIA-VGEMKEAXSA-N
XLogP3.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate?
The IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate (CID 122177455) is [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate?
The canonical SMILES for [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate is CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1.
What is the InChIKey of [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate?
The InChIKey is KLMMDOWRUHAJIA-VGEMKEAXSA-N. The full InChI is InChI=1S/C27H32O6/c1-17-9-8-12-20-25(2,14-13-18-15-21(28)32-16-18)27(4,31)22(29)23(26(17,20)3)33-24(30)19-10-6-5-7-11-19/h5-7,9-11,13-15,20,22-23,29,31H,8,12,16H2,1-4H3/b14-13+/t20-,22+,23+,25-,26+,27+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate?
[(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate has a molecular weight of 452.55 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate is sourced from PubChem (CID 122177455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).