[(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate

C17H22O6 — CID 162963429

IUPAC[(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2O[C@@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@@H]1C)O[C@@]3(C)CO
InChIInChI=1S/C17H22O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,8,12-14,18H,6-7H2,1-4H3/t8-,12-,13-,14+,15-,16+,17+/m1/s1
InChIKeyAVFUXCSVVLQAGL-BATXVRRLSA-N
MW322.36 g/mol
LogP0.76
Rot. Bonds2

About [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate

[(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate (PubChem CID 162963429) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate.

Molecular Properties

Compound Name[(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
PubChem CID162963429
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2O[C@@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@@H]1C)O[C@@]3(C)CO
InChIInChI=1S/C17H22O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,8,12-14,18H,6-7H2,1-4H3/t8-,12-,13-,14+,15-,16+,17+/m1/s1
InChIKeyAVFUXCSVVLQAGL-BATXVRRLSA-N
XLogP0.76
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate with MolForge

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Related Compounds

[(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
CID 163024338
[(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-carbamoyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
CID 101277278
(3'-carbamoyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl) acetate
CID 78173739
(1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde
CID 3043895
[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
CID 90443543
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
[(3S,6R)-6-bromo-4-hydroxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] acetate
CID 160818998
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate
CID 11406528
[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71166597
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836

Frequently Asked Questions

What is the IUPAC name of [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate?
The IUPAC name of [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate (CID 162963429) is [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate.
What is the SMILES notation for [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate?
The canonical SMILES for [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate is CC(=O)O[C@H]1[C@@H]2O[C@@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@@H]1C)O[C@@]3(C)CO.
What is the InChIKey of [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate?
The InChIKey is AVFUXCSVVLQAGL-BATXVRRLSA-N. The full InChI is InChI=1S/C17H22O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,8,12-14,18H,6-7H2,1-4H3/t8-,12-,13-,14+,15-,16+,17+/m1/s1.
What are the key properties of [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate?
[(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate has a molecular weight of 322.36 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aS,2R,3S,3'S,3aR,5R,7bR)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate is sourced from PubChem (CID 162963429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).