(3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one

C20H28O4 — CID 10520580

IUPAC(3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one
SMILESCC1=C2C=C3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@]3(O)C[C@H]2OC1=O
InChIInChI=1S/C20H28O4/c1-11-13-9-12-5-6-15-18(2,3)16(21)7-8-19(15,4)20(12,23)10-14(13)24-17(11)22/h9,14-16,21,23H,5-8,10H2,1-4H3/t14-,15-,16-,19-,20+/m1/s1
InChIKeyJWBUPXXKUIUVKC-BIQFIRCYSA-N
MW332.44 g/mol
LogP2.89
Rot. Bonds

About (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one

(3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one (PubChem CID 10520580) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one.

Molecular Properties

Compound Name(3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one
PubChem CID10520580
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one
SMILESCC1=C2C=C3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@]3(O)C[C@H]2OC1=O
InChIInChI=1S/C20H28O4/c1-11-13-9-12-5-6-15-18(2,3)16(21)7-8-19(15,4)20(12,23)10-14(13)24-17(11)22/h9,14-16,21,23H,5-8,10H2,1-4H3/t14-,15-,16-,19-,20+/m1/s1
InChIKeyJWBUPXXKUIUVKC-BIQFIRCYSA-N
XLogP2.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one?
The IUPAC name of (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one (CID 10520580) is (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one.
What is the SMILES notation for (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one?
The canonical SMILES for (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one is CC1=C2C=C3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@]3(O)C[C@H]2OC1=O.
What is the InChIKey of (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one?
The InChIKey is JWBUPXXKUIUVKC-BIQFIRCYSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-13-9-12-5-6-15-18(2,3)16(21)7-8-19(15,4)20(12,23)10-14(13)24-17(11)22/h9,14-16,21,23H,5-8,10H2,1-4H3/t14-,15-,16-,19-,20+/m1/s1.
What are the key properties of (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one?
(3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one has a molecular weight of 332.44 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,10aR,11aS,11bR)-3,11a-dihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-9-one is sourced from PubChem (CID 10520580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).