methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate

C31H44O5 — CID 91040646

IUPACmethyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate
SMILESCOC(=O)C1C[C@]2(C)C(C(=O)C=C3C4=CC(CO)C(=O)C(C)(C)C4CC[C@]32C)C2CC(C)(C)CCC12
InChIInChI=1S/C31H44O5/c1-28(2)10-8-18-20(14-28)25-24(33)13-23-19-12-17(16-32)26(34)29(3,4)22(19)9-11-30(23,5)31(25,6)15-21(18)27(35)36-7/h12-13,17-18,20-22,25,32H,8-11,14-16H2,1-7H3/t17?,18?,20?,21?,22?,25?,30-,31-/m1/s1
InChIKeyBHFGROKROBECIA-QBEGFUHQSA-N
MW496.69 g/mol
LogP5.31
Rot. Bonds2

About methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate

methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate (PubChem CID 91040646) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate
PubChem CID91040646
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Namemethyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate
SMILESCOC(=O)C1C[C@]2(C)C(C(=O)C=C3C4=CC(CO)C(=O)C(C)(C)C4CC[C@]32C)C2CC(C)(C)CCC12
InChIInChI=1S/C31H44O5/c1-28(2)10-8-18-20(14-28)25-24(33)13-23-19-12-17(16-32)26(34)29(3,4)22(19)9-11-30(23,5)31(25,6)15-21(18)27(35)36-7/h12-13,17-18,20-22,25,32H,8-11,14-16H2,1-7H3/t17?,18?,20?,21?,22?,25?,30-,31-/m1/s1
InChIKeyBHFGROKROBECIA-QBEGFUHQSA-N
XLogP5.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate?
The IUPAC name of methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate (CID 91040646) is methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate.
What is the SMILES notation for methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate?
The canonical SMILES for methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate is COC(=O)C1C[C@]2(C)C(C(=O)C=C3C4=CC(CO)C(=O)C(C)(C)C4CC[C@]32C)C2CC(C)(C)CCC12.
What is the InChIKey of methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate?
The InChIKey is BHFGROKROBECIA-QBEGFUHQSA-N. The full InChI is InChI=1S/C31H44O5/c1-28(2)10-8-18-20(14-28)25-24(33)13-23-19-12-17(16-32)26(34)29(3,4)22(19)9-11-30(23,5)31(25,6)15-21(18)27(35)36-7/h12-13,17-18,20-22,25,32H,8-11,14-16H2,1-7H3/t17?,18?,20?,21?,22?,25?,30-,31-/m1/s1.
What are the key properties of methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate?
methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate has a molecular weight of 496.69 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,6bS)-11-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10,14-dioxo-1,3,4,4a,5,6,7,8,8a,11,14a,14b-dodecahydropicene-5-carboxylate is sourced from PubChem (CID 91040646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).