[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

C22H30O5 — CID 162847827

IUPAC[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@@]2(C=O)[C@@H]1CCC1=CCOC1=O
InChIInChI=1S/C22H30O5/c1-15-5-8-19-21(3,14-27-16(2)24)10-4-11-22(19,13-23)18(15)7-6-17-9-12-26-20(17)25/h9,13,18-19H,1,4-8,10-12,14H2,2-3H3/t18-,19-,21+,22-/m1/s1
InChIKeyWYONPMFSPVLPSA-KRXUUXHPSA-N
MW374.48 g/mol
LogP3.77
Rot. Bonds6

About [(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 162847827) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID162847827
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@@]2(C=O)[C@@H]1CCC1=CCOC1=O
InChIInChI=1S/C22H30O5/c1-15-5-8-19-21(3,14-27-16(2)24)10-4-11-22(19,13-23)18(15)7-6-17-9-12-26-20(17)25/h9,13,18-19H,1,4-8,10-12,14H2,2-3H3/t18-,19-,21+,22-/m1/s1
InChIKeyWYONPMFSPVLPSA-KRXUUXHPSA-N
XLogP3.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (CID 162847827) is [(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@@]2(C=O)[C@@H]1CCC1=CCOC1=O.
What is the InChIKey of [(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is WYONPMFSPVLPSA-KRXUUXHPSA-N. The full InChI is InChI=1S/C22H30O5/c1-15-5-8-19-21(3,14-27-16(2)24)10-4-11-22(19,13-23)18(15)7-6-17-9-12-26-20(17)25/h9,13,18-19H,1,4-8,10-12,14H2,2-3H3/t18-,19-,21+,22-/m1/s1.
What are the key properties of [(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 374.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 162847827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).