(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one

C15H24O3 — CID 134877479

IUPAC(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one
SMILESCC1(C)OC[C@H]2[C@H](CC[C@@]3(C)CC(=O)CC[C@H]23)O1
InChIInChI=1S/C15H24O3/c1-14(2)17-9-11-12-5-4-10(16)8-15(12,3)7-6-13(11)18-14/h11-13H,4-9H2,1-3H3/t11-,12-,13+,15+/m1/s1
InChIKeyWJSKVEUMUCNCMQ-CXTNEJHOSA-N
MW252.35 g/mol
LogP2.92
Rot. Bonds

About (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one

(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one (PubChem CID 134877479) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one.

Molecular Properties

Compound Name(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one
PubChem CID134877479
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one
SMILESCC1(C)OC[C@H]2[C@H](CC[C@@]3(C)CC(=O)CC[C@H]23)O1
InChIInChI=1S/C15H24O3/c1-14(2)17-9-11-12-5-4-10(16)8-15(12,3)7-6-13(11)18-14/h11-13H,4-9H2,1-3H3/t11-,12-,13+,15+/m1/s1
InChIKeyWJSKVEUMUCNCMQ-CXTNEJHOSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one with MolForge

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Related Compounds

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CID 100933268
8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 21028950
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 612154
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 102217240
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethylcyclopentyl]-2,2-dimethyl-1,3-dioxolane
CID 70943603
10,13-dimethyl-3,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 543526
(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloxan-4-one
CID 10608665
3-methyl-3-(1-oxaspiro[5.5]undecan-4-yl)cyclopentan-1-one
CID 116538544
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione
CID 57249036
(8S,9R,10R,13R,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthrene-3,6,16-trione
CID 57440561

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one?
The IUPAC name of (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one (CID 134877479) is (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one.
What is the SMILES notation for (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one?
The canonical SMILES for (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one is CC1(C)OC[C@H]2[C@H](CC[C@@]3(C)CC(=O)CC[C@H]23)O1.
What is the InChIKey of (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one?
The InChIKey is WJSKVEUMUCNCMQ-CXTNEJHOSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)17-9-11-12-5-4-10(16)8-15(12,3)7-6-13(11)18-14/h11-13H,4-9H2,1-3H3/t11-,12-,13+,15+/m1/s1.
What are the key properties of (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one?
(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one has a molecular weight of 252.35 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one is sourced from PubChem (CID 134877479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).