methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate

C27H42O7 — CID 132524228

IUPACmethyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)CC[C@@]1(C)[C@H](C(C)(C)O)CC[C@H](C)[C@@]12C[C@@]1(C)C(=C(C)C(=O)[C@@H](C(=O)OC)[C@@H]1C)O2
InChIInChI=1S/C27H42O7/c1-15-10-11-18(24(4,5)31)26(7,13-12-19(28)32-8)27(15)14-25(6)17(3)20(23(30)33-9)21(29)16(2)22(25)34-27/h15,17-18,20,31H,10-14H2,1-9H3/t15-,17-,18-,20-,25+,26-,27-/m0/s1
InChIKeyFRDOZZMEVOEXGX-POYXXTQDSA-N
MW478.63 g/mol
LogP4.21
Rot. Bonds5

About methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate

methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate (PubChem CID 132524228) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
PubChem CID132524228
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Namemethyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)CC[C@@]1(C)[C@H](C(C)(C)O)CC[C@H](C)[C@@]12C[C@@]1(C)C(=C(C)C(=O)[C@@H](C(=O)OC)[C@@H]1C)O2
InChIInChI=1S/C27H42O7/c1-15-10-11-18(24(4,5)31)26(7,13-12-19(28)32-8)27(15)14-25(6)17(3)20(23(30)33-9)21(29)16(2)22(25)34-27/h15,17-18,20,31H,10-14H2,1-9H3/t15-,17-,18-,20-,25+,26-,27-/m0/s1
InChIKeyFRDOZZMEVOEXGX-POYXXTQDSA-N
XLogP4.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate (CID 132524228) is methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate is COC(=O)CC[C@@]1(C)[C@H](C(C)(C)O)CC[C@H](C)[C@@]12C[C@@]1(C)C(=C(C)C(=O)[C@@H](C(=O)OC)[C@@H]1C)O2.
What is the InChIKey of methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is FRDOZZMEVOEXGX-POYXXTQDSA-N. The full InChI is InChI=1S/C27H42O7/c1-15-10-11-18(24(4,5)31)26(7,13-12-19(28)32-8)27(15)14-25(6)17(3)20(23(30)33-9)21(29)16(2)22(25)34-27/h15,17-18,20,31H,10-14H2,1-9H3/t15-,17-,18-,20-,25+,26-,27-/m0/s1.
What are the key properties of methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate?
methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 132524228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).