ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate

C20H32O4 — CID 11846141

IUPACethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@@H]2C[C@@]3(C)[C@@H](CC[C@@H]3OC(C)=O)C[C@H]2C1
InChIInChI=1S/C20H32O4/c1-4-23-19(22)10-14-5-6-15-12-20(3)17(11-16(15)9-14)7-8-18(20)24-13(2)21/h14-18H,4-12H2,1-3H3/t14-,15+,16+,17-,18-,20-/m0/s1
InChIKeyDZKBGUUJQAXTDC-URNBORRASA-N
MW336.47 g/mol
LogP4.11
Rot. Bonds4

About ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate

ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate (PubChem CID 11846141) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate
PubChem CID11846141
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Nameethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@@H]2C[C@@]3(C)[C@@H](CC[C@@H]3OC(C)=O)C[C@H]2C1
InChIInChI=1S/C20H32O4/c1-4-23-19(22)10-14-5-6-15-12-20(3)17(11-16(15)9-14)7-8-18(20)24-13(2)21/h14-18H,4-12H2,1-3H3/t14-,15+,16+,17-,18-,20-/m0/s1
InChIKeyDZKBGUUJQAXTDC-URNBORRASA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
2-[(3R,5S,8R,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 124916776
ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
CID 54474466
2-[(3S,5S,8S,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate
CID 11868676
ethyl 2-(2,2,6-trimethylpiperidin-4-yl)acetate
CID 121001595
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
ethyl 2-(4-prop-2-enylcyclohexyl)acetate
CID 89472943
ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate
CID 159851625
[3-(2-oxopropyl)cyclopentyl] acetate
CID 71394247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate (CID 11846141) is ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate is CCOC(=O)C[C@H]1CC[C@@H]2C[C@@]3(C)[C@@H](CC[C@@H]3OC(C)=O)C[C@H]2C1.
What is the InChIKey of ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate?
The InChIKey is DZKBGUUJQAXTDC-URNBORRASA-N. The full InChI is InChI=1S/C20H32O4/c1-4-23-19(22)10-14-5-6-15-12-20(3)17(11-16(15)9-14)7-8-18(20)24-13(2)21/h14-18H,4-12H2,1-3H3/t14-,15+,16+,17-,18-,20-/m0/s1.
What are the key properties of ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate?
ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate has a molecular weight of 336.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate is sourced from PubChem (CID 11846141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).