methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C30H40O5 — CID 85182479

IUPACmethyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCOC(=O)C1(CO)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC3(C)C2C1
InChIInChI=1S/C30H40O5/c1-18-19-7-8-22-27(3,20(19)15-21(32)24(18)33)11-13-29(5)23-16-30(17-31,25(34)35-6)14-10-26(23,2)9-12-28(22,29)4/h7-8,15,23,31,33H,9-14,16-17H2,1-6H3
InChIKeyNAZWWCHBYOVCPI-UHFFFAOYSA-N
MW480.65 g/mol
LogP5.76
Rot. Bonds2

About methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 85182479) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Namemethyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID85182479
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Namemethyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCOC(=O)C1(CO)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC3(C)C2C1
InChIInChI=1S/C30H40O5/c1-18-19-7-8-22-27(3,20(19)15-21(32)24(18)33)11-13-29(5)23-16-30(17-31,25(34)35-6)14-10-26(23,2)9-12-28(22,29)4/h7-8,15,23,31,33H,9-14,16-17H2,1-6H3
InChIKeyNAZWWCHBYOVCPI-UHFFFAOYSA-N
XLogP5.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 85182479) is methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is COC(=O)C1(CO)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC3(C)C2C1.
What is the InChIKey of methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is NAZWWCHBYOVCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O5/c1-18-19-7-8-22-27(3,20(19)15-21(32)24(18)33)11-13-29(5)23-16-30(17-31,25(34)35-6)14-10-26(23,2)9-12-28(22,29)4/h7-8,15,23,31,33H,9-14,16-17H2,1-6H3.
What are the key properties of methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 85182479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).