(3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate

C21H32O4 — CID 54106238

IUPAC(3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate
SMILESCCC1C(OC(C)=O)C(OC(C)=O)=C(C)C2=CC(C(C)C)CCC21C
InChIInChI=1S/C21H32O4/c1-8-17-20(25-15(6)23)19(24-14(5)22)13(4)18-11-16(12(2)3)9-10-21(17,18)7/h11-12,16-17,20H,8-10H2,1-7H3
InChIKeyNDYOYGJKUXQTIX-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.79
Rot. Bonds4

About (3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate

(3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate (PubChem CID 54106238) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate
PubChem CID54106238
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate
SMILESCCC1C(OC(C)=O)C(OC(C)=O)=C(C)C2=CC(C(C)C)CCC21C
InChIInChI=1S/C21H32O4/c1-8-17-20(25-15(6)23)19(24-14(5)22)13(4)18-11-16(12(2)3)9-10-21(17,18)7/h11-12,16-17,20H,8-10H2,1-7H3
InChIKeyNDYOYGJKUXQTIX-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate?
The IUPAC name of (3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate (CID 54106238) is (3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate.
What is the SMILES notation for (3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate?
The canonical SMILES for (3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate is CCC1C(OC(C)=O)C(OC(C)=O)=C(C)C2=CC(C(C)C)CCC21C.
What is the InChIKey of (3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate?
The InChIKey is NDYOYGJKUXQTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-8-17-20(25-15(6)23)19(24-14(5)22)13(4)18-11-16(12(2)3)9-10-21(17,18)7/h11-12,16-17,20H,8-10H2,1-7H3.
What are the key properties of (3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate?
(3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate has a molecular weight of 348.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate is sourced from PubChem (CID 54106238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).