(4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

C15H22O5 — CID 50993975

IUPAC(4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@H]3[C@@](C)(C[C@]2(O)OC1=O)[C@H](O)CC[C@@]3(C)O
InChIInChI=1S/C15H22O5/c1-8-9-6-10-13(2,7-15(9,19)20-12(8)17)11(16)4-5-14(10,3)18/h10-11,16,18-19H,4-7H2,1-3H3/t10-,11-,13-,14-,15+/m1/s1
InChIKeyBWOFLNFAFOQHRS-BBIZWXPBSA-N
MW282.34 g/mol
LogP0.87
Rot. Bonds

About (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

(4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 50993975) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID50993975
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@H]3[C@@](C)(C[C@]2(O)OC1=O)[C@H](O)CC[C@@]3(C)O
InChIInChI=1S/C15H22O5/c1-8-9-6-10-13(2,7-15(9,19)20-12(8)17)11(16)4-5-14(10,3)18/h10-11,16,18-19H,4-7H2,1-3H3/t10-,11-,13-,14-,15+/m1/s1
InChIKeyBWOFLNFAFOQHRS-BBIZWXPBSA-N
XLogP0.87
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one (CID 50993975) is (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one is CC1=C2C[C@@H]3[C@@](C)(C[C@]2(O)OC1=O)[C@H](O)CC[C@@]3(C)O.
What is the InChIKey of (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is BWOFLNFAFOQHRS-BBIZWXPBSA-N. The full InChI is InChI=1S/C15H22O5/c1-8-9-6-10-13(2,7-15(9,19)20-12(8)17)11(16)4-5-14(10,3)18/h10-11,16,18-19H,4-7H2,1-3H3/t10-,11-,13-,14-,15+/m1/s1.
What are the key properties of (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
(4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 282.34 g/mol, XLogP of 0.87, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 50993975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).