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

C15H18O2 — CID 10059741

IUPAC(4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)C(=CCC[C@@H]3C)C=C2OC1=O
InChIInChI=1S/C15H18O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6-7,9H,4-5,8H2,1-3H3/t9-,15+/m0/s1
InChIKeyZRQPXMOBGPJKMQ-BJOHPYRUSA-N
MW230.31 g/mol
LogP3.51
Rot. Bonds

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

(4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one (PubChem CID 10059741) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
PubChem CID10059741
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)C(=CCC[C@@H]3C)C=C2OC1=O
InChIInChI=1S/C15H18O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6-7,9H,4-5,8H2,1-3H3/t9-,15+/m0/s1
InChIKeyZRQPXMOBGPJKMQ-BJOHPYRUSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one (CID 10059741) is (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one is CC1=C2C[C@@]3(C)C(=CCC[C@@H]3C)C=C2OC1=O.
What is the InChIKey of (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is ZRQPXMOBGPJKMQ-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H18O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6-7,9H,4-5,8H2,1-3H3/t9-,15+/m0/s1.
What are the key properties of (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
(4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 10059741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).