methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate

C31H46O3 — CID 15379652

IUPACmethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@H](C)C1=C1C=C[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H46O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9-10,19-20,22-23H,11-18H2,1-8H3/t19-,20+,22+,23-,28+,29-,30-,31+/m1/s1
InChIKeyUGSBLRQIEQTOON-PXKLCTADSA-N
MW466.71 g/mol
LogP7.31
Rot. Bonds1

About methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate

methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate (PubChem CID 15379652) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate
PubChem CID15379652
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Namemethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@H](C)C1=C1C=C[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H46O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9-10,19-20,22-23H,11-18H2,1-8H3/t19-,20+,22+,23-,28+,29-,30-,31+/m1/s1
InChIKeyUGSBLRQIEQTOON-PXKLCTADSA-N
XLogP7.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate?
The IUPAC name of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate (CID 15379652) is methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1=C1C=C[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate?
The InChIKey is UGSBLRQIEQTOON-PXKLCTADSA-N. The full InChI is InChI=1S/C31H46O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9-10,19-20,22-23H,11-18H2,1-8H3/t19-,20+,22+,23-,28+,29-,30-,31+/m1/s1.
What are the key properties of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate?
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate has a molecular weight of 466.71 g/mol, XLogP of 7.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12-dodecahydropicene-4a-carboxylate is sourced from PubChem (CID 15379652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).