8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one

C22H32O3 — CID 123436790

IUPAC8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one
SMILESCCC=CC(=O)C=C1CC2CCC3(C)C(=O)CCC3C2CC1COC
InChIInChI=1S/C22H32O3/c1-4-5-6-18(23)12-16-11-15-9-10-22(2)20(7-8-21(22)24)19(15)13-17(16)14-25-3/h5-6,12,15,17,19-20H,4,7-11,13-14H2,1-3H3
InChIKeyNHSPUVLYKLQNSR-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.52
Rot. Bonds5

About 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one

8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one (PubChem CID 123436790) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one.

Molecular Properties

Compound Name8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one
PubChem CID123436790
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one
SMILESCCC=CC(=O)C=C1CC2CCC3(C)C(=O)CCC3C2CC1COC
InChIInChI=1S/C22H32O3/c1-4-5-6-18(23)12-16-11-15-9-10-22(2)20(7-8-21(22)24)19(15)13-17(16)14-25-3/h5-6,12,15,17,19-20H,4,7-11,13-14H2,1-3H3
InChIKeyNHSPUVLYKLQNSR-UHFFFAOYSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one?
The IUPAC name of 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one (CID 123436790) is 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one.
What is the SMILES notation for 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one?
The canonical SMILES for 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one is CCC=CC(=O)C=C1CC2CCC3(C)C(=O)CCC3C2CC1COC.
What is the InChIKey of 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one?
The InChIKey is NHSPUVLYKLQNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-4-5-6-18(23)12-16-11-15-9-10-22(2)20(7-8-21(22)24)19(15)13-17(16)14-25-3/h5-6,12,15,17,19-20H,4,7-11,13-14H2,1-3H3.
What are the key properties of 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one?
8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one has a molecular weight of 344.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 123436790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).