(3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one

C15H20O4 — CID 139590424

IUPAC(3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
SMILESC[C@H]1C(=O)C=CC2=C[C@]3(O)OC[C@H](C)[C@]3(O)C[C@@]21C
InChIInChI=1S/C15H20O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,9-10,17-18H,7-8H2,1-3H3/t9-,10-,13+,14+,15-/m0/s1
InChIKeyMYRFLPCACLVXHC-BZNWMUAVSA-N
MW264.32 g/mol
LogP1.18
Rot. Bonds

About (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one

(3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one (PubChem CID 139590424) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one.

Molecular Properties

Compound Name(3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
PubChem CID139590424
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
SMILESC[C@H]1C(=O)C=CC2=C[C@]3(O)OC[C@H](C)[C@]3(O)C[C@@]21C
InChIInChI=1S/C15H20O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,9-10,17-18H,7-8H2,1-3H3/t9-,10-,13+,14+,15-/m0/s1
InChIKeyMYRFLPCACLVXHC-BZNWMUAVSA-N
XLogP1.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one?
The IUPAC name of (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one (CID 139590424) is (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one.
What is the SMILES notation for (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one?
The canonical SMILES for (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one is C[C@H]1C(=O)C=CC2=C[C@]3(O)OC[C@H](C)[C@]3(O)C[C@@]21C.
What is the InChIKey of (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one?
The InChIKey is MYRFLPCACLVXHC-BZNWMUAVSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,9-10,17-18H,7-8H2,1-3H3/t9-,10-,13+,14+,15-/m0/s1.
What are the key properties of (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one?
(3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one has a molecular weight of 264.32 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one is sourced from PubChem (CID 139590424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).