(3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione

C20H24O5 — CID 14487038

IUPAC(3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]23C(=O)O[C@@H](c2ccoc2)C[C@@]13O
InChIInChI=1S/C20H24O5/c1-12-9-14(21)16-18(2,3)6-4-7-19(16)17(22)25-15(10-20(12,19)23)13-5-8-24-11-13/h5,8-9,11,15-16,23H,4,6-7,10H2,1-3H3/t15-,16+,19+,20-/m1/s1
InChIKeySRYLTECICYTMCO-GIYDNNGJSA-N
MW344.41 g/mol
LogP3.34
Rot. Bonds1

About (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione

(3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione (PubChem CID 14487038) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione.

Molecular Properties

Compound Name(3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione
PubChem CID14487038
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]23C(=O)O[C@@H](c2ccoc2)C[C@@]13O
InChIInChI=1S/C20H24O5/c1-12-9-14(21)16-18(2,3)6-4-7-19(16)17(22)25-15(10-20(12,19)23)13-5-8-24-11-13/h5,8-9,11,15-16,23H,4,6-7,10H2,1-3H3/t15-,16+,19+,20-/m1/s1
InChIKeySRYLTECICYTMCO-GIYDNNGJSA-N
XLogP3.34
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione?
The IUPAC name of (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione (CID 14487038) is (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione.
What is the SMILES notation for (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione?
The canonical SMILES for (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]23C(=O)O[C@@H](c2ccoc2)C[C@@]13O.
What is the InChIKey of (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione?
The InChIKey is SRYLTECICYTMCO-GIYDNNGJSA-N. The full InChI is InChI=1S/C20H24O5/c1-12-9-14(21)16-18(2,3)6-4-7-19(16)17(22)25-15(10-20(12,19)23)13-5-8-24-11-13/h5,8-9,11,15-16,23H,4,6-7,10H2,1-3H3/t15-,16+,19+,20-/m1/s1.
What are the key properties of (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione?
(3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione has a molecular weight of 344.41 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,7aS,11aR)-3-(furan-3-yl)-4a-hydroxy-5,8,8-trimethyl-3,4,7a,9,10,11-hexahydrobenzo[i]isochromene-1,7-dione is sourced from PubChem (CID 14487038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).