(1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one

C15H24O4 — CID 11129314

IUPAC(1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3[C@H](O)OC(=O)[C@@]3(O)CC[C@@H]12
InChIInChI=1S/C15H24O4/c1-13(2)6-4-7-14(3)9(13)5-8-15(18)10(14)11(16)19-12(15)17/h9-11,16,18H,4-8H2,1-3H3/t9-,10+,11+,14-,15+/m0/s1
InChIKeyGGWKVMGHNXNHGX-MTLGCJRHSA-N
MW268.35 g/mol
LogP1.84
Rot. Bonds

About (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one

(1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one (PubChem CID 11129314) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one
PubChem CID11129314
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3[C@H](O)OC(=O)[C@@]3(O)CC[C@@H]12
InChIInChI=1S/C15H24O4/c1-13(2)6-4-7-14(3)9(13)5-8-15(18)10(14)11(16)19-12(15)17/h9-11,16,18H,4-8H2,1-3H3/t9-,10+,11+,14-,15+/m0/s1
InChIKeyGGWKVMGHNXNHGX-MTLGCJRHSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one?
The IUPAC name of (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one (CID 11129314) is (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one.
What is the SMILES notation for (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one?
The canonical SMILES for (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one is CC1(C)CCC[C@]2(C)[C@H]3[C@H](O)OC(=O)[C@@]3(O)CC[C@@H]12.
What is the InChIKey of (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one?
The InChIKey is GGWKVMGHNXNHGX-MTLGCJRHSA-N. The full InChI is InChI=1S/C15H24O4/c1-13(2)6-4-7-14(3)9(13)5-8-15(18)10(14)11(16)19-12(15)17/h9-11,16,18H,4-8H2,1-3H3/t9-,10+,11+,14-,15+/m0/s1.
What are the key properties of (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one?
(1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one has a molecular weight of 268.35 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one is sourced from PubChem (CID 11129314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).