ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate

C23H36O7 — CID 11618713

IUPACethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](C)CC(=O)[C@@H]2C[C@@H](OCOC)[C@H]3CC4(C[C@H]3[C@@]12C)OCCO4
InChIInChI=1S/C23H36O7/c1-5-27-21(25)10-16-14(2)8-19(24)17-9-20(28-13-26-4)15-11-23(29-6-7-30-23)12-18(15)22(16,17)3/h14-18,20H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,20+,22-/m0/s1
InChIKeyNBORZGPMNJPOOB-KIAOQGOUSA-N
MW424.53 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate

ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate (PubChem CID 11618713) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate
PubChem CID11618713
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Nameethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](C)CC(=O)[C@@H]2C[C@@H](OCOC)[C@H]3CC4(C[C@H]3[C@@]12C)OCCO4
InChIInChI=1S/C23H36O7/c1-5-27-21(25)10-16-14(2)8-19(24)17-9-20(28-13-26-4)15-11-23(29-6-7-30-23)12-18(15)22(16,17)3/h14-18,20H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,20+,22-/m0/s1
InChIKeyNBORZGPMNJPOOB-KIAOQGOUSA-N
XLogP2.95
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate (CID 11618713) is ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate is CCOC(=O)C[C@@H]1[C@@H](C)CC(=O)[C@@H]2C[C@@H](OCOC)[C@H]3CC4(C[C@H]3[C@@]12C)OCCO4.
What is the InChIKey of ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate?
The InChIKey is NBORZGPMNJPOOB-KIAOQGOUSA-N. The full InChI is InChI=1S/C23H36O7/c1-5-27-21(25)10-16-14(2)8-19(24)17-9-20(28-13-26-4)15-11-23(29-6-7-30-23)12-18(15)22(16,17)3/h14-18,20H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,20+,22-/m0/s1.
What are the key properties of ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate?
ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate has a molecular weight of 424.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate is sourced from PubChem (CID 11618713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).