(3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione

C24H36O5 — CID 67038066

IUPAC(3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
SMILESCOC(CC1(C)OCC(C)(C)CO1)C1=C2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2CCC1=O
InChIInChI=1S/C24H36O5/c1-22(2)13-28-24(4,29-14-22)12-19(27-5)21-16-10-11-23(3)17(7-9-20(23)26)15(16)6-8-18(21)25/h15,17,19H,6-14H2,1-5H3/t15-,17+,19?,23+/m1/s1
InChIKeyHQTFVRIXAVVGHQ-RIXMZFDKSA-N
MW404.55 g/mol
LogP4.24
Rot. Bonds4

About (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione

(3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione (PubChem CID 67038066) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione.

Molecular Properties

Compound Name(3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
PubChem CID67038066
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
SMILESCOC(CC1(C)OCC(C)(C)CO1)C1=C2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2CCC1=O
InChIInChI=1S/C24H36O5/c1-22(2)13-28-24(4,29-14-22)12-19(27-5)21-16-10-11-23(3)17(7-9-20(23)26)15(16)6-8-18(21)25/h15,17,19H,6-14H2,1-5H3/t15-,17+,19?,23+/m1/s1
InChIKeyHQTFVRIXAVVGHQ-RIXMZFDKSA-N
XLogP4.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione with MolForge

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Related Compounds

3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
CID 70616755
(8'S,13'S,14'S)-2'-hydroxy-5,5,13'-trimethyl-2'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-4,5,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 54253510
(3aR)-3a,6-dimethyl-1,2,4,5,9,10,10a,11,11a,11b-decahydrocyclopenta[a]anthracene-3,8-dione
CID 18635341
(6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione
CID 101424077
methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 53348585
(8R,9R,10R,13S,14S)-4-(methoxymethylsulfanyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67864265
(5'R,8'R,9'S,10'R,13'S,14'S)-10'-(hydroxymethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 118618542
(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155350133
(8R,9S,13S,14S)-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 22791425
5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340395
(1'S,5'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340397
(1'R,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340396

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione?
The IUPAC name of (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione (CID 67038066) is (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione.
What is the SMILES notation for (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione?
The canonical SMILES for (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione is COC(CC1(C)OCC(C)(C)CO1)C1=C2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2CCC1=O.
What is the InChIKey of (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione?
The InChIKey is HQTFVRIXAVVGHQ-RIXMZFDKSA-N. The full InChI is InChI=1S/C24H36O5/c1-22(2)13-28-24(4,29-14-22)12-19(27-5)21-16-10-11-23(3)17(7-9-20(23)26)15(16)6-8-18(21)25/h15,17,19H,6-14H2,1-5H3/t15-,17+,19?,23+/m1/s1.
What are the key properties of (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione?
(3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione has a molecular weight of 404.55 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione is sourced from PubChem (CID 67038066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).