(8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C18H26O4 — CID 14680044

IUPAC(8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCCC1(CCC2=C3CCCC(=O)[C@@]3(C)CCC2=O)OCCO1
InChIInChI=1S/C18H26O4/c1-3-18(21-11-12-22-18)10-7-13-14-5-4-6-16(20)17(14,2)9-8-15(13)19/h3-12H2,1-2H3/t17-/m0/s1
InChIKeyHQKYDNKMGMUASM-KRWDZBQOSA-N
MW306.40 g/mol
LogP3.34
Rot. Bonds4

About (8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

(8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 14680044) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name(8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID14680044
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCCC1(CCC2=C3CCCC(=O)[C@@]3(C)CCC2=O)OCCO1
InChIInChI=1S/C18H26O4/c1-3-18(21-11-12-22-18)10-7-13-14-5-4-6-16(20)17(14,2)9-8-15(13)19/h3-12H2,1-2H3/t17-/m0/s1
InChIKeyHQKYDNKMGMUASM-KRWDZBQOSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of (8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 14680044) is (8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for (8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for (8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is CCC1(CCC2=C3CCCC(=O)[C@@]3(C)CCC2=O)OCCO1.
What is the InChIKey of (8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is HQKYDNKMGMUASM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-18(21-11-12-22-18)10-7-13-14-5-4-6-16(20)17(14,2)9-8-15(13)19/h3-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
(8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 306.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-5-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 14680044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).