(4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one

C15H24O4 — CID 42621023

IUPAC(4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@@]2(C)C3C(O)OC(=O)C3[C@@H](O)C[C@@H]12
InChIInChI=1S/C15H24O4/c1-14(2)5-4-6-15(3)9(14)7-8(16)10-11(15)13(18)19-12(10)17/h8-11,13,16,18H,4-7H2,1-3H3/t8-,9-,10?,11?,13?,15+/m0/s1
InChIKeyVVIWHIQUXYWLLX-ZXNKCIPESA-N
MW268.35 g/mol
LogP1.69
Rot. Bonds

About (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one

(4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one (PubChem CID 42621023) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID42621023
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@@]2(C)C3C(O)OC(=O)C3[C@@H](O)C[C@@H]12
InChIInChI=1S/C15H24O4/c1-14(2)5-4-6-15(3)9(14)7-8(16)10-11(15)13(18)19-12(10)17/h8-11,13,16,18H,4-7H2,1-3H3/t8-,9-,10?,11?,13?,15+/m0/s1
InChIKeyVVIWHIQUXYWLLX-ZXNKCIPESA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one with MolForge

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Related Compounds

(3aR,4S,5aS,9aS,9bS)-4-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
CID 163067020
(1R,2R,4R,9R,10S,12S,13R,16R)-2,12,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 25195034
(7R)-2,2,6-trimethylbicyclo[4.2.0]octan-7-ol
CID 89331828
3,4,4a,8,8-pentamethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 71336816
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 14433373
(1S,7R,9R)-5-ethenyl-9-hydroxy-1,12,12-trimethyl-8-oxatricyclo[9.4.0.02,7]pentadecan-6-one
CID 71470206
(1S,8aS)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 50908573
2-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162936021
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 10960421
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 90280694

Frequently Asked Questions

What is the IUPAC name of (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one?
The IUPAC name of (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one (CID 42621023) is (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one.
What is the SMILES notation for (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one?
The canonical SMILES for (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one is CC1(C)CCC[C@@]2(C)C3C(O)OC(=O)C3[C@@H](O)C[C@@H]12.
What is the InChIKey of (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one?
The InChIKey is VVIWHIQUXYWLLX-ZXNKCIPESA-N. The full InChI is InChI=1S/C15H24O4/c1-14(2)5-4-6-15(3)9(14)7-8(16)10-11(15)13(18)19-12(10)17/h8-11,13,16,18H,4-7H2,1-3H3/t8-,9-,10?,11?,13?,15+/m0/s1.
What are the key properties of (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one?
(4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one has a molecular weight of 268.35 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one is sourced from PubChem (CID 42621023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).