[(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate

C18H22O5 — CID 67623883

IUPAC[(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCO[C@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C18H22O5/c1-9-13-8-18(4)10(2)16(22-11(3)19)15(21-5)7-12(18)6-14(13)23-17(9)20/h6-7,10,15-16H,8H2,1-5H3/t10-,15-,16+,18+/m0/s1
InChIKeySWZUVKMFJZXIAU-DSFUJIIMSA-N
MW318.37 g/mol
LogP2.68
Rot. Bonds2

About [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate

[(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (PubChem CID 67623883) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
PubChem CID67623883
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name[(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCO[C@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C18H22O5/c1-9-13-8-18(4)10(2)16(22-11(3)19)15(21-5)7-12(18)6-14(13)23-17(9)20/h6-7,10,15-16H,8H2,1-5H3/t10-,15-,16+,18+/m0/s1
InChIKeySWZUVKMFJZXIAU-DSFUJIIMSA-N
XLogP2.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (CID 67623883) is [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is CO[C@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is SWZUVKMFJZXIAU-DSFUJIIMSA-N. The full InChI is InChI=1S/C18H22O5/c1-9-13-8-18(4)10(2)16(22-11(3)19)15(21-5)7-12(18)6-14(13)23-17(9)20/h6-7,10,15-16H,8H2,1-5H3/t10-,15-,16+,18+/m0/s1.
What are the key properties of [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
[(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate has a molecular weight of 318.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 67623883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).