benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C36H44O4 — CID 24861322

IUPACbenzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H44O4/c1-23-25-12-13-28-34(4,26(25)20-27(37)30(23)38)17-19-36(6)29-21-33(3,15-14-32(29,2)16-18-35(28,36)5)31(39)40-22-24-10-8-7-9-11-24/h7-13,20,29,38H,14-19,21-22H2,1-6H3/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyQVCXDBCRBHXXAD-WFVGHVPHSA-N
MW540.74 g/mol
LogP8.36
Rot. Bonds3

About benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 24861322) has the molecular formula C36H44O4 and a molecular weight of 540.74 g/mol. Its IUPAC name is benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID24861322
Molecular FormulaC36H44O4
Molecular Weight540.74 g/mol
Exact Mass540.32
IUPAC Namebenzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H44O4/c1-23-25-12-13-28-34(4,26(25)20-27(37)30(23)38)17-19-36(6)29-21-33(3,15-14-32(29,2)16-18-35(28,36)5)31(39)40-22-24-10-8-7-9-11-24/h7-13,20,29,38H,14-19,21-22H2,1-6H3/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyQVCXDBCRBHXXAD-WFVGHVPHSA-N
XLogP8.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 24861322) is benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is QVCXDBCRBHXXAD-WFVGHVPHSA-N. The full InChI is InChI=1S/C36H44O4/c1-23-25-12-13-28-34(4,26(25)20-27(37)30(23)38)17-19-36(6)29-21-33(3,15-14-32(29,2)16-18-35(28,36)5)31(39)40-22-24-10-8-7-9-11-24/h7-13,20,29,38H,14-19,21-22H2,1-6H3/t29-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 540.74 g/mol, XLogP of 8.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 24861322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).