3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate

C29H36O5 — CID 145435922

IUPAC3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate
SMILESCC1=C(O)C(=O)C=c2c1ccc1c2=C(C)C(=O)C2C3CC(C)CCC3(C)CCC12C.COC=O
InChIInChI=1S/C27H32O3.C2H4O2/c1-14-8-9-26(4)10-11-27(5)19-7-6-17-15(2)24(29)21(28)13-18(17)22(19)16(3)25(30)23(27)20(26)12-14;1-4-2-3/h6-7,13-14,20,23,29H,8-12H2,1-5H3;2H,1H3
InChIKeyKEDHQOLLCIRSMH-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.99
Rot. Bonds1

About 3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate

3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate (PubChem CID 145435922) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is 3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate.

Molecular Properties

Compound Name3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate
PubChem CID145435922
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate
SMILESCC1=C(O)C(=O)C=c2c1ccc1c2=C(C)C(=O)C2C3CC(C)CCC3(C)CCC12C.COC=O
InChIInChI=1S/C27H32O3.C2H4O2/c1-14-8-9-26(4)10-11-27(5)19-7-6-17-15(2)24(29)21(28)13-18(17)22(19)16(3)25(30)23(27)20(26)12-14;1-4-2-3/h6-7,13-14,20,23,29H,8-12H2,1-5H3;2H,1H3
InChIKeyKEDHQOLLCIRSMH-UHFFFAOYSA-N
XLogP3.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate?
The IUPAC name of 3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate (CID 145435922) is 3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate.
What is the SMILES notation for 3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate?
The canonical SMILES for 3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate is CC1=C(O)C(=O)C=c2c1ccc1c2=C(C)C(=O)C2C3CC(C)CCC3(C)CCC12C.COC=O.
What is the InChIKey of 3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate?
The InChIKey is KEDHQOLLCIRSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3.C2H4O2/c1-14-8-9-26(4)10-11-27(5)19-7-6-17-15(2)24(29)21(28)13-18(17)22(19)16(3)25(30)23(27)20(26)12-14;1-4-2-3/h6-7,13-14,20,23,29H,8-12H2,1-5H3;2H,1H3.
What are the key properties of 3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate?
3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate has a molecular weight of 464.60 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate is sourced from PubChem (CID 145435922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).