(3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate

C23H30O4 — CID 539283

IUPAC(3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate
SMILESCC(=O)OC1CCC2C3=C(CCC12C)C(C)C1(C=CC(=O)C1(C)C)CC3=O
InChIInChI=1S/C23H30O4/c1-13-15-8-10-22(5)16(6-7-19(22)27-14(2)24)20(15)17(25)12-23(13)11-9-18(26)21(23,3)4/h9,11,13,16,19H,6-8,10,12H2,1-5H3
InChIKeyKHTAZYNELAHYSL-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.19
Rot. Bonds1

About (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate

(3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate (PubChem CID 539283) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate.

Molecular Properties

Compound Name(3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate
PubChem CID539283
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate
SMILESCC(=O)OC1CCC2C3=C(CCC12C)C(C)C1(C=CC(=O)C1(C)C)CC3=O
InChIInChI=1S/C23H30O4/c1-13-15-8-10-22(5)16(6-7-19(22)27-14(2)24)20(15)17(25)12-23(13)11-9-18(26)21(23,3)4/h9,11,13,16,19H,6-8,10,12H2,1-5H3
InChIKeyKHTAZYNELAHYSL-UHFFFAOYSA-N
XLogP4.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate?
The IUPAC name of (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate (CID 539283) is (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate.
What is the SMILES notation for (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate?
The canonical SMILES for (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate is CC(=O)OC1CCC2C3=C(CCC12C)C(C)C1(C=CC(=O)C1(C)C)CC3=O.
What is the InChIKey of (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate?
The InChIKey is KHTAZYNELAHYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-13-15-8-10-22(5)16(6-7-19(22)27-14(2)24)20(15)17(25)12-23(13)11-9-18(26)21(23,3)4/h9,11,13,16,19H,6-8,10,12H2,1-5H3.
What are the key properties of (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate?
(3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate has a molecular weight of 370.49 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3a,4',4',6-tetramethyl-5',9-dioxospiro[1,2,3,4,5,6,8,9b-octahydrocyclopenta[a]naphthalene-7,3'-cyclopentene]-3-yl) acetate is sourced from PubChem (CID 539283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).