[(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate

C26H38O12 — CID 139041723

About [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate

[(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate (PubChem CID 139041723) has the molecular formula C26H38O12 and a molecular weight of 542.58 g/mol. Its IUPAC name is [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate.

Molecular Properties

• Compound Name: [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate
• PubChem CID: 139041723
• Molecular Formula: C26H38O12
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.24
• IUPAC Name: [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate
• SMILES: CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@]3(C(=O)O[C@@H]4O[C@@H]43)[C@]2(C)O)[C@@]2(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]2(O)[C@H]1OC(C)=O.O
• InChI: InChI=1S/C26H36O11.H2O/c1-11(27)33-15-8-9-22(4,5)26(32)18(35-13(3)29)17(34-12(2)28)16-14(23(15,26)6)10-25(24(16,7)31)19-20(36-19)37-21(25)30;/h14-20,31-32H,8-10H2,1-7H3;1H2/t14-,15-,16-,17+,18-,19-,20-,23-,24+,25-,26+;/m0./s1
• InChIKey: KDBXNTQIHTUCLJ-AWZOHFEQSA-N
• XLogP: 0.18
• TPSA: 189.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate?

The IUPAC name of [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate (CID 139041723) is [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate.

What is the SMILES notation for [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate?

The canonical SMILES for [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate is CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@]3(C(=O)O[C@@H]4O[C@@H]43)[C@]2(C)O)[C@@]2(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]2(O)[C@H]1OC(C)=O.O.

What is the InChIKey of [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate?

The InChIKey is KDBXNTQIHTUCLJ-AWZOHFEQSA-N. The full InChI is InChI=1S/C26H36O11.H2O/c1-11(27)33-15-8-9-22(4,5)26(32)18(35-13(3)29)17(34-12(2)28)16-14(23(15,26)6)10-25(24(16,7)31)19-20(36-19)37-21(25)30;/h14-20,31-32H,8-10H2,1-7H3;1H2/t14-,15-,16-,17+,18-,19-,20-,23-,24+,25-,26+;/m0./s1.

What are the key properties of [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate?

[(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate has a molecular weight of 542.58 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3,5a-dihydroxy-3,6,6,9a-tetramethyl-3'-oxospiro[1,3a,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-9-yl] acetate;hydrate is sourced from PubChem (CID 139041723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).