(4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one

C15H18O4 — CID 10084054

IUPAC(4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)C(=C[C@H](O)[C@H](O)[C@@H]3C)C=C2OC1=O
InChIInChI=1S/C15H18O4/c1-7-10-6-15(3)8(2)13(17)11(16)4-9(15)5-12(10)19-14(7)18/h4-5,8,11,13,16-17H,6H2,1-3H3/t8-,11-,13+,15+/m0/s1
InChIKeyAMAJXAHZCGMNST-JPRMETQZSA-N
MW262.31 g/mol
LogP1.45
Rot. Bonds

About (4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one

(4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one (PubChem CID 10084054) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
PubChem CID10084054
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)C(=C[C@H](O)[C@H](O)[C@@H]3C)C=C2OC1=O
InChIInChI=1S/C15H18O4/c1-7-10-6-15(3)8(2)13(17)11(16)4-9(15)5-12(10)19-14(7)18/h4-5,8,11,13,16-17H,6H2,1-3H3/t8-,11-,13+,15+/m0/s1
InChIKeyAMAJXAHZCGMNST-JPRMETQZSA-N
XLogP1.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one (CID 10084054) is (4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one is CC1=C2C[C@@]3(C)C(=C[C@H](O)[C@H](O)[C@@H]3C)C=C2OC1=O.
What is the InChIKey of (4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is AMAJXAHZCGMNST-JPRMETQZSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-10-6-15(3)8(2)13(17)11(16)4-9(15)5-12(10)19-14(7)18/h4-5,8,11,13,16-17H,6H2,1-3H3/t8-,11-,13+,15+/m0/s1.
What are the key properties of (4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
(4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6R,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 10084054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).