[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate

C22H30O7 — CID 163080476

IUPAC[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)O[C@H]1CC[C@H](C)[C@@]2(C)C[C@@]3(C(=C)COC3=O)[C@H](OC(C)=O)[C@@H]12)[C@@H](C)O
InChIInChI=1S/C22H30O7/c1-11-7-8-16(29-19(25)13(3)14(4)23)17-18(28-15(5)24)22(10-21(11,17)6)12(2)9-27-20(22)26/h11,14,16-18,23H,2-3,7-10H2,1,4-6H3/t11-,14+,16-,17+,18+,21+,22+/m0/s1
InChIKeyJYHIRKVWRPNDHA-YNRNHEAUSA-N
MW406.48 g/mol
LogP2.32
Rot. Bonds4

About [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate

[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate (PubChem CID 163080476) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate
PubChem CID163080476
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)O[C@H]1CC[C@H](C)[C@@]2(C)C[C@@]3(C(=C)COC3=O)[C@H](OC(C)=O)[C@@H]12)[C@@H](C)O
InChIInChI=1S/C22H30O7/c1-11-7-8-16(29-19(25)13(3)14(4)23)17-18(28-15(5)24)22(10-21(11,17)6)12(2)9-27-20(22)26/h11,14,16-18,23H,2-3,7-10H2,1,4-6H3/t11-,14+,16-,17+,18+,21+,22+/m0/s1
InChIKeyJYHIRKVWRPNDHA-YNRNHEAUSA-N
XLogP2.32
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate (CID 163080476) is [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)O[C@H]1CC[C@H](C)[C@@]2(C)C[C@@]3(C(=C)COC3=O)[C@H](OC(C)=O)[C@@H]12)[C@@H](C)O.
What is the InChIKey of [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
The InChIKey is JYHIRKVWRPNDHA-YNRNHEAUSA-N. The full InChI is InChI=1S/C22H30O7/c1-11-7-8-16(29-19(25)13(3)14(4)23)17-18(28-15(5)24)22(10-21(11,17)6)12(2)9-27-20(22)26/h11,14,16-18,23H,2-3,7-10H2,1,4-6H3/t11-,14+,16-,17+,18+,21+,22+/m0/s1.
What are the key properties of [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate has a molecular weight of 406.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 163080476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).