(2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one

C19H26O4 — CID 163089836

IUPAC(2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
SMILESCC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]3C[C@@H]4OC(=O)C=C4C=C3CC[C@@H]12
InChIInChI=1S/C19H26O4/c1-18(2)15-5-4-10-6-11-7-16(21)23-14(11)8-12(10)19(15,3)9-13(20)17(18)22/h6-7,12-15,17,20,22H,4-5,8-9H2,1-3H3/t12-,13+,14-,15-,17+,19-/m0/s1
InChIKeyZFNYIPCRCHUFBL-LSBKGPGRSA-N
MW318.41 g/mol
LogP2.35
Rot. Bonds

About (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one

(2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one (PubChem CID 163089836) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one.

Molecular Properties

Compound Name(2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
PubChem CID163089836
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
SMILESCC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]3C[C@@H]4OC(=O)C=C4C=C3CC[C@@H]12
InChIInChI=1S/C19H26O4/c1-18(2)15-5-4-10-6-11-7-16(21)23-14(11)8-12(10)19(15,3)9-13(20)17(18)22/h6-7,12-15,17,20,22H,4-5,8-9H2,1-3H3/t12-,13+,14-,15-,17+,19-/m0/s1
InChIKeyZFNYIPCRCHUFBL-LSBKGPGRSA-N
XLogP2.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one with MolForge

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Related Compounds

2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 163089835
1-(6,7-dihydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethanone
CID 162849684
2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-11,13-dien-15-one
CID 162966421
(4R,4aS,11aR,11bS)-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 134838383
(3aS,3bS,5aR,7S,9aS,9bR)-7-hydroxy-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione
CID 71578892
(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione
CID 10710386
(1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 163076941
[2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate
CID 162859498
(4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol
CID 10541852
(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol
CID 102239808
(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
(1R,4S,5R,8S,10R,11R,13R,14R,18S,21S)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
CID 163079731

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The IUPAC name of (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one (CID 163089836) is (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one.
What is the SMILES notation for (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The canonical SMILES for (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one is CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]3C[C@@H]4OC(=O)C=C4C=C3CC[C@@H]12.
What is the InChIKey of (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The InChIKey is ZFNYIPCRCHUFBL-LSBKGPGRSA-N. The full InChI is InChI=1S/C19H26O4/c1-18(2)15-5-4-10-6-11-7-16(21)23-14(11)8-12(10)19(15,3)9-13(20)17(18)22/h6-7,12-15,17,20,22H,4-5,8-9H2,1-3H3/t12-,13+,14-,15-,17+,19-/m0/s1.
What are the key properties of (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
(2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one has a molecular weight of 318.41 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one is sourced from PubChem (CID 163089836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).