methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate

C31H42O6 — CID 102207978

IUPACmethyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4C(=O)C(=O)c5c(cc(OC)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C31H42O6/c1-17-21-18(15-19(36-7)22(17)32)29(4)12-14-30(5)20-16-28(3,26(35)37-8)10-9-27(20,2)11-13-31(30,6)25(29)24(34)23(21)33/h15,20,25,32H,9-14,16H2,1-8H3/t20-,25+,27-,28-,29+,30+,31-/m1/s1
InChIKeyJLEROKHXMKFAIS-ZFWVOADDSA-N
MW510.67 g/mol
LogP5.93
Rot. Bonds2

About methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate

methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate (PubChem CID 102207978) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate
PubChem CID102207978
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Namemethyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4C(=O)C(=O)c5c(cc(OC)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C31H42O6/c1-17-21-18(15-19(36-7)22(17)32)29(4)12-14-30(5)20-16-28(3,26(35)37-8)10-9-27(20,2)11-13-31(30,6)25(29)24(34)23(21)33/h15,20,25,32H,9-14,16H2,1-8H3/t20-,25+,27-,28-,29+,30+,31-/m1/s1
InChIKeyJLEROKHXMKFAIS-ZFWVOADDSA-N
XLogP5.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate?
The IUPAC name of methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate (CID 102207978) is methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate?
The canonical SMILES for methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate is COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4C(=O)C(=O)c5c(cc(OC)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate?
The InChIKey is JLEROKHXMKFAIS-ZFWVOADDSA-N. The full InChI is InChI=1S/C31H42O6/c1-17-21-18(15-19(36-7)22(17)32)29(4)12-14-30(5)20-16-28(3,26(35)37-8)10-9-27(20,2)11-13-31(30,6)25(29)24(34)23(21)33/h15,20,25,32H,9-14,16H2,1-8H3/t20-,25+,27-,28-,29+,30+,31-/m1/s1.
What are the key properties of methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate?
methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate has a molecular weight of 510.67 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 102207978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).