methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate

C21H34O5 — CID 163014636

IUPACmethyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CC[C@]2(O[C@H](CC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)O1
InChIInChI=1S/C21H34O5/c1-14(22)12-15-17-18(2,3)8-7-9-20(17,5)21(25-15)11-10-19(4,26-21)13-16(23)24-6/h15,17H,7-13H2,1-6H3/t15-,17+,19-,20+,21+/m1/s1
InChIKeyLBNHFUDEOMZNBR-FVJLHALJSA-N
MW366.50 g/mol
LogP4.03
Rot. Bonds4

About methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate

methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate (PubChem CID 163014636) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
PubChem CID163014636
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CC[C@]2(O[C@H](CC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)O1
InChIInChI=1S/C21H34O5/c1-14(22)12-15-17-18(2,3)8-7-9-20(17,5)21(25-15)11-10-19(4,26-21)13-16(23)24-6/h15,17H,7-13H2,1-6H3/t15-,17+,19-,20+,21+/m1/s1
InChIKeyLBNHFUDEOMZNBR-FVJLHALJSA-N
XLogP4.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate with MolForge

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Related Compounds

2-[(1R,2'S,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid
CID 21638549
2-[2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid
CID 73818631
methyl 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
CID 13994588
2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid
CID 162921472
[(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
CID 139053850
methyl 2-(1-acetonyl-2',3a,7,7-tetramethyl-spiro[4,5,6,7a-tetrahydro-1H-isobenzofuran-3,5'-tetrahydrofuran]-2'-yl)acetate
CID 494343
Methyl Chrysothame
CID 356333
methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate
CID 10813461
methyl 2-[(1R,2'S,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
CID 13994590
3-O-ethoxycarbonyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 56608640
Methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate
CID 68842179
[(1S,3R)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
CID 166571406

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate?
The IUPAC name of methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate (CID 163014636) is methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate is COC(=O)C[C@@]1(C)CC[C@]2(O[C@H](CC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)O1.
What is the InChIKey of methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate?
The InChIKey is LBNHFUDEOMZNBR-FVJLHALJSA-N. The full InChI is InChI=1S/C21H34O5/c1-14(22)12-15-17-18(2,3)8-7-9-20(17,5)21(25-15)11-10-19(4,26-21)13-16(23)24-6/h15,17H,7-13H2,1-6H3/t15-,17+,19-,20+,21+/m1/s1.
What are the key properties of methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate?
methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate has a molecular weight of 366.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate is sourced from PubChem (CID 163014636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).