methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate

C22H34O5 — CID 163036684

IUPACmethyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate
SMILESCOC(=O)C[C@@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1[C@](C)(C(=O)OC)CCC[C@@]12C
InChIInChI=1S/C22H34O5/c1-15-8-9-16-20(3,18(24)26-6)10-7-11-21(16,4)22(15)13-12-19(2,27-22)14-17(23)25-5/h8,16H,7,9-14H2,1-6H3/t16-,19+,20+,21-,22+/m0/s1
InChIKeyYSYZPARABHAHEC-LOONRQLCSA-N
MW378.51 g/mol
LogP4.19
Rot. Bonds3

About methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate

methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate (PubChem CID 163036684) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate
PubChem CID163036684
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namemethyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate
SMILESCOC(=O)C[C@@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1[C@](C)(C(=O)OC)CCC[C@@]12C
InChIInChI=1S/C22H34O5/c1-15-8-9-16-20(3,18(24)26-6)10-7-11-21(16,4)22(15)13-12-19(2,27-22)14-17(23)25-5/h8,16H,7,9-14H2,1-6H3/t16-,19+,20+,21-,22+/m0/s1
InChIKeyYSYZPARABHAHEC-LOONRQLCSA-N
XLogP4.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate?
The IUPAC name of methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate (CID 163036684) is methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate is COC(=O)C[C@@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1[C@](C)(C(=O)OC)CCC[C@@]12C.
What is the InChIKey of methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate?
The InChIKey is YSYZPARABHAHEC-LOONRQLCSA-N. The full InChI is InChI=1S/C22H34O5/c1-15-8-9-16-20(3,18(24)26-6)10-7-11-21(16,4)22(15)13-12-19(2,27-22)14-17(23)25-5/h8,16H,7,9-14H2,1-6H3/t16-,19+,20+,21-,22+/m0/s1.
What are the key properties of methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate?
methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate is sourced from PubChem (CID 163036684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).