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

C22H32O5 — CID 132609382

IUPAC[(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H](C)[C@]3(C[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)C(=O)O[C@@H]1O[C@@H]13
InChIInChI=1S/C22H32O5/c1-11-13-9-15(25-12(2)23)16-20(3,4)7-6-8-21(16,5)14(13)10-22(11)17-18(26-17)27-19(22)24/h11,13-18H,6-10H2,1-5H3/t11-,13+,14+,15-,16+,17+,18+,21-,22+/m1/s1
InChIKeyPSVVSOSQNNLIOT-PYUQQSFNSA-N
MW376.49 g/mol
LogP3.69
Rot. Bonds1

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

[(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate (PubChem CID 132609382) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate.

Molecular Properties

Compound Name[(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate
PubChem CID132609382
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H](C)[C@]3(C[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)C(=O)O[C@@H]1O[C@@H]13
InChIInChI=1S/C22H32O5/c1-11-13-9-15(25-12(2)23)16-20(3,4)7-6-8-21(16,5)14(13)10-22(11)17-18(26-17)27-19(22)24/h11,13-18H,6-10H2,1-5H3/t11-,13+,14+,15-,16+,17+,18+,21-,22+/m1/s1
InChIKeyPSVVSOSQNNLIOT-PYUQQSFNSA-N
XLogP3.69
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate with MolForge

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Related Compounds

[(1'S,2R,3R,3aS,4R,5S,5'R,5aR,9S,9aS,9bS)-4,5-diacetyloxy-3-ethoxy-5a-hydroxy-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
CID 73603952
(17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl) acetate
CID 3148349
Spirocaesalmin
CID 10074465
20-Oxospiro[pregnane-12,2'-(1,3)-dioxolane]-3-yl acetate
CID 11839827
(3S,3aS,5aS,8R,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 90815604
(3S,3aS,5aS,8S,9R,9aR,9bS)-8-[2-(1,3-dioxan-2-yl)ethoxy]-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 91435979
[(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate
CID 134990895
[(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
methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 560174
Spiro(1,3-dioxolane)-2,3'-(pregnan-12'-one, 18',20'-diacetoxy-)
CID 567176
Cholestane-2-carboxylic acid, 3,3-[1,2-ethanediylbis(oxy)]-, methyl ester, (2beta,5alpha)-
CID 580393
Pregnan-18-oic acid, 20,20-[1,2-ethanediylbis(oxy)]-, methyl ester, (5alpha)-
CID 91699071

Frequently Asked Questions

What is the IUPAC name of [(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate?
The IUPAC name of [(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate (CID 132609382) is [(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate.
What is the SMILES notation for [(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate?
The canonical SMILES for [(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@@H](C)[C@]3(C[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)C(=O)O[C@@H]1O[C@@H]13.
What is the InChIKey of [(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate?
The InChIKey is PSVVSOSQNNLIOT-PYUQQSFNSA-N. The full InChI is InChI=1S/C22H32O5/c1-11-13-9-15(25-12(2)23)16-20(3,4)7-6-8-21(16,5)14(13)10-22(11)17-18(26-17)27-19(22)24/h11,13-18H,6-10H2,1-5H3/t11-,13+,14+,15-,16+,17+,18+,21-,22+/m1/s1.
What are the key properties of [(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate?
[(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate is sourced from PubChem (CID 132609382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).