4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one

C21H30O5 — CID 162669083

IUPAC4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one
SMILESCOC1C=C(CCC2=C(C)C(=O)C[C@H]3C(C)(C)[C@H](O)CC[C@]23C)C(=O)O1
InChIInChI=1S/C21H30O5/c1-12-14(7-6-13-10-18(25-5)26-19(13)24)21(4)9-8-17(23)20(2,3)16(21)11-15(12)22/h10,16-18,23H,6-9,11H2,1-5H3/t16-,17+,18?,21+/m0/s1
InChIKeyNEJLYDMEHOBZMN-VESXYSOKSA-N
MW362.47 g/mol
LogP3.32
Rot. Bonds4

About 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one

4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one (PubChem CID 162669083) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one
PubChem CID162669083
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one
SMILESCOC1C=C(CCC2=C(C)C(=O)C[C@H]3C(C)(C)[C@H](O)CC[C@]23C)C(=O)O1
InChIInChI=1S/C21H30O5/c1-12-14(7-6-13-10-18(25-5)26-19(13)24)21(4)9-8-17(23)20(2,3)16(21)11-15(12)22/h10,16-18,23H,6-9,11H2,1-5H3/t16-,17+,18?,21+/m0/s1
InChIKeyNEJLYDMEHOBZMN-VESXYSOKSA-N
XLogP3.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
The IUPAC name of 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one (CID 162669083) is 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
The canonical SMILES for 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one is COC1C=C(CCC2=C(C)C(=O)C[C@H]3C(C)(C)[C@H](O)CC[C@]23C)C(=O)O1.
What is the InChIKey of 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
The InChIKey is NEJLYDMEHOBZMN-VESXYSOKSA-N. The full InChI is InChI=1S/C21H30O5/c1-12-14(7-6-13-10-18(25-5)26-19(13)24)21(4)9-8-17(23)20(2,3)16(21)11-15(12)22/h10,16-18,23H,6-9,11H2,1-5H3/t16-,17+,18?,21+/m0/s1.
What are the key properties of 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one has a molecular weight of 362.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one is sourced from PubChem (CID 162669083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).