2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C37H46O7 — CID 164612940

IUPAC2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOc4cc(C)oc(=O)c4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H46O7/c1-22-18-24(19-30(39)44-22)42-16-17-43-32(41)34(4)11-10-33(3)12-14-36(6)28-9-8-25-23(2)31(40)27(38)20-26(25)35(28,5)13-15-37(36,7)29(33)21-34/h8-9,18-20,29,40H,10-17,21H2,1-7H3/t29-,33-,34-,35+,36-,37+/m1/s1
InChIKeyJBHMLNGNPWKUPU-BZRRHBBESA-N
MW602.77 g/mol
LogP7.50
Rot. Bonds5

About 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 164612940) has the molecular formula C37H46O7 and a molecular weight of 602.77 g/mol. Its IUPAC name is 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID164612940
Molecular FormulaC37H46O7
Molecular Weight602.77 g/mol
Exact Mass602.32
IUPAC Name2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOc4cc(C)oc(=O)c4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H46O7/c1-22-18-24(19-30(39)44-22)42-16-17-43-32(41)34(4)11-10-33(3)12-14-36(6)28-9-8-25-23(2)31(40)27(38)20-26(25)35(28,5)13-15-37(36,7)29(33)21-34/h8-9,18-20,29,40H,10-17,21H2,1-7H3/t29-,33-,34-,35+,36-,37+/m1/s1
InChIKeyJBHMLNGNPWKUPU-BZRRHBBESA-N
XLogP7.50
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 164612940) is 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOc4cc(C)oc(=O)c4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is JBHMLNGNPWKUPU-BZRRHBBESA-N. The full InChI is InChI=1S/C37H46O7/c1-22-18-24(19-30(39)44-22)42-16-17-43-32(41)34(4)11-10-33(3)12-14-36(6)28-9-8-25-23(2)31(40)27(38)20-26(25)35(28,5)13-15-37(36,7)29(33)21-34/h8-9,18-20,29,40H,10-17,21H2,1-7H3/t29-,33-,34-,35+,36-,37+/m1/s1.
What are the key properties of 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 602.77 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-oxopyran-4-yl)oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 164612940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).