(3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one

C18H26O3 — CID 101006799

IUPAC(3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one
SMILESC[C@@H]1CC(=O)C2=CCCC[C@@H]2[C@@]1(C)[C@@H]1C[C@@H]2CCO[C@H]2O1
InChIInChI=1S/C18H26O3/c1-11-9-15(19)13-5-3-4-6-14(13)18(11,2)16-10-12-7-8-20-17(12)21-16/h5,11-12,14,16-17H,3-4,6-10H2,1-2H3/t11-,12+,14+,16+,17+,18+/m1/s1
InChIKeyXFARJEKDOCGUTI-CGBHSNBESA-N
MW290.40 g/mol
LogP3.48
Rot. Bonds1

About (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one

(3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one (PubChem CID 101006799) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one
PubChem CID101006799
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one
SMILESC[C@@H]1CC(=O)C2=CCCC[C@@H]2[C@@]1(C)[C@@H]1C[C@@H]2CCO[C@H]2O1
InChIInChI=1S/C18H26O3/c1-11-9-15(19)13-5-3-4-6-14(13)18(11,2)16-10-12-7-8-20-17(12)21-16/h5,11-12,14,16-17H,3-4,6-10H2,1-2H3/t11-,12+,14+,16+,17+,18+/m1/s1
InChIKeyXFARJEKDOCGUTI-CGBHSNBESA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one?
The IUPAC name of (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one (CID 101006799) is (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one.
What is the SMILES notation for (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one?
The canonical SMILES for (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one is C[C@@H]1CC(=O)C2=CCCC[C@@H]2[C@@]1(C)[C@@H]1C[C@@H]2CCO[C@H]2O1.
What is the InChIKey of (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one?
The InChIKey is XFARJEKDOCGUTI-CGBHSNBESA-N. The full InChI is InChI=1S/C18H26O3/c1-11-9-15(19)13-5-3-4-6-14(13)18(11,2)16-10-12-7-8-20-17(12)21-16/h5,11-12,14,16-17H,3-4,6-10H2,1-2H3/t11-,12+,14+,16+,17+,18+/m1/s1.
What are the key properties of (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one?
(3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one has a molecular weight of 290.40 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one is sourced from PubChem (CID 101006799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).