(1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one

C15H18O2 — CID 163033615

IUPAC(1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one
SMILESCC1=C2C[C@H]3[C@@H](CC(C)=C2C=C1)OC(=O)[C@@H]3C
InChIInChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4-5,10,13-14H,6-7H2,1-3H3/t10-,13-,14-/m1/s1
InChIKeyCLYNYTSBNBKWKO-LERXQTSPSA-N
MW230.31 g/mol
LogP3.16
Rot. Bonds

About (1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one

(1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one (PubChem CID 163033615) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one
PubChem CID163033615
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one
SMILESCC1=C2C[C@H]3[C@@H](CC(C)=C2C=C1)OC(=O)[C@@H]3C
InChIInChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4-5,10,13-14H,6-7H2,1-3H3/t10-,13-,14-/m1/s1
InChIKeyCLYNYTSBNBKWKO-LERXQTSPSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one?
The IUPAC name of (1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one (CID 163033615) is (1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one.
What is the SMILES notation for (1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one?
The canonical SMILES for (1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one is CC1=C2C[C@H]3[C@@H](CC(C)=C2C=C1)OC(=O)[C@@H]3C.
What is the InChIKey of (1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one?
The InChIKey is CLYNYTSBNBKWKO-LERXQTSPSA-N. The full InChI is InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4-5,10,13-14H,6-7H2,1-3H3/t10-,13-,14-/m1/s1.
What are the key properties of (1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one?
(1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9aR)-1,5,8-trimethyl-3a,4,9,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one is sourced from PubChem (CID 163033615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).