(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

C20H28O3 — CID 134838383

IUPAC(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
SMILESCC1=C2C=C3CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]3CC2OC1=O
InChIInChI=1S/C20H28O3/c1-12-14-9-13-5-6-17-19(2,11-21)7-4-8-20(17,3)15(13)10-16(14)23-18(12)22/h9,15-17,21H,4-8,10-11H2,1-3H3/t15-,16?,17-,19+,20+/m1/s1
InChIKeyNZAUOMAFRGQWRI-OYOGLQNUSA-N
MW316.44 g/mol
LogP3.77
Rot. Bonds1

About (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

(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 (PubChem CID 134838383) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134838383
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(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
SMILESCC1=C2C=C3CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]3CC2OC1=O
InChIInChI=1S/C20H28O3/c1-12-14-9-13-5-6-17-19(2,11-21)7-4-8-20(17,3)15(13)10-16(14)23-18(12)22/h9,15-17,21H,4-8,10-11H2,1-3H3/t15-,16?,17-,19+,20+/m1/s1
InChIKeyNZAUOMAFRGQWRI-OYOGLQNUSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-11,13-dien-15-one
CID 162966421
(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,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 25201577
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 21117614
[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 124914171
(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 121005456
(3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one
CID 10544718
(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 10978226
1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
CID 75224310
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 177497802
(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
CID 45378682
(3E)-3-[2-[(5R)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 142079568

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C=C3CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]3CC2OC1=O.
What is the InChIKey of (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?
The InChIKey is NZAUOMAFRGQWRI-OYOGLQNUSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-14-9-13-5-6-17-19(2,11-21)7-4-8-20(17,3)15(13)10-16(14)23-18(12)22/h9,15-17,21H,4-8,10-11H2,1-3H3/t15-,16?,17-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.44 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134838383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).