methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate

C25H34O10 — CID 10074465

IUPACmethyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@@H](OC(C)=O)C[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2C[C@]12C(=O)O[C@@H]1O[C@@H]12
InChIInChI=1S/C25H34O10/c1-11(26)32-14-10-25(30)22(3,4)8-7-15(33-12(2)27)23(25,5)13-9-24(17(16(13)14)19(28)31-6)18-20(34-18)35-21(24)29/h13-18,20,30H,7-10H2,1-6H3/t13-,14-,15-,16-,17+,18-,20-,23-,24-,25+/m0/s1
InChIKeyBCESHLQRCAWNOE-SHIAWNSJSA-N
MW494.54 g/mol
LogP1.50
Rot. Bonds3

About methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate

methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate (PubChem CID 10074465) has the molecular formula C25H34O10 and a molecular weight of 494.54 g/mol. Its IUPAC name is methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate
PubChem CID10074465
Molecular FormulaC25H34O10
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Namemethyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@@H](OC(C)=O)C[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2C[C@]12C(=O)O[C@@H]1O[C@@H]12
InChIInChI=1S/C25H34O10/c1-11(26)32-14-10-25(30)22(3,4)8-7-15(33-12(2)27)23(25,5)13-9-24(17(16(13)14)19(28)31-6)18-20(34-18)35-21(24)29/h13-18,20,30H,7-10H2,1-6H3/t13-,14-,15-,16-,17+,18-,20-,23-,24-,25+/m0/s1
InChIKeyBCESHLQRCAWNOE-SHIAWNSJSA-N
XLogP1.50
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate?
The IUPAC name of methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate (CID 10074465) is methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate.
What is the SMILES notation for methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate?
The canonical SMILES for methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate is COC(=O)[C@H]1[C@@H]2[C@@H](OC(C)=O)C[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2C[C@]12C(=O)O[C@@H]1O[C@@H]12.
What is the InChIKey of methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate?
The InChIKey is BCESHLQRCAWNOE-SHIAWNSJSA-N. The full InChI is InChI=1S/C25H34O10/c1-11(26)32-14-10-25(30)22(3,4)8-7-15(33-12(2)27)23(25,5)13-9-24(17(16(13)14)19(28)31-6)18-20(34-18)35-21(24)29/h13-18,20,30H,7-10H2,1-6H3/t13-,14-,15-,16-,17+,18-,20-,23-,24-,25+/m0/s1.
What are the key properties of methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate?
methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate has a molecular weight of 494.54 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate is sourced from PubChem (CID 10074465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).