(4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one

C20H30O5 — CID 102004594

IUPAC(4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
SMILESCC1=C2[C@@H](O)[C@@]3(O)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3[C@@H](O)[C@H]2OC1=O
InChIInChI=1S/C20H30O5/c1-10-12-14(25-17(10)23)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15,24)16(12)22/h11,13-16,21-22,24H,5-9H2,1-4H3/t11-,13+,14+,15+,16-,19-,20-/m1/s1
InChIKeyBEVHDQRDCPDJKW-YRJLCNQLSA-N
MW350.46 g/mol
LogP1.94
Rot. Bonds

About (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one

(4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one (PubChem CID 102004594) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
PubChem CID102004594
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
SMILESCC1=C2[C@@H](O)[C@@]3(O)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3[C@@H](O)[C@H]2OC1=O
InChIInChI=1S/C20H30O5/c1-10-12-14(25-17(10)23)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15,24)16(12)22/h11,13-16,21-22,24H,5-9H2,1-4H3/t11-,13+,14+,15+,16-,19-,20-/m1/s1
InChIKeyBEVHDQRDCPDJKW-YRJLCNQLSA-N
XLogP1.94
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
The IUPAC name of (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one (CID 102004594) is (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one.
What is the SMILES notation for (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
The canonical SMILES for (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one is CC1=C2[C@@H](O)[C@@]3(O)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3[C@@H](O)[C@H]2OC1=O.
What is the InChIKey of (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
The InChIKey is BEVHDQRDCPDJKW-YRJLCNQLSA-N. The full InChI is InChI=1S/C20H30O5/c1-10-12-14(25-17(10)23)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15,24)16(12)22/h11,13-16,21-22,24H,5-9H2,1-4H3/t11-,13+,14+,15+,16-,19-,20-/m1/s1.
What are the key properties of (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
(4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one has a molecular weight of 350.46 g/mol, XLogP of 1.94, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,7R,10aS,11R,11aR,11bR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one is sourced from PubChem (CID 102004594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).