methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate

C16H26O4 — CID 170989701

IUPACmethyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2C[C@@]3(O)C[C@@H](O)[C@H](C)[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C16H26O4/c1-9-12(17)8-16(19)6-10-5-14(2,13(18)20-4)7-11(10)15(9,16)3/h9-12,17,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14-,15-,16+/m0/s1
InChIKeyRPRPGAOOAJZJAF-NQRQKEJUSA-N
MW282.38 g/mol
LogP1.73
Rot. Bonds1

About methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate

methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate (PubChem CID 170989701) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate
PubChem CID170989701
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2C[C@@]3(O)C[C@@H](O)[C@H](C)[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C16H26O4/c1-9-12(17)8-16(19)6-10-5-14(2,13(18)20-4)7-11(10)15(9,16)3/h9-12,17,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14-,15-,16+/m0/s1
InChIKeyRPRPGAOOAJZJAF-NQRQKEJUSA-N
XLogP1.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate?
The IUPAC name of methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate (CID 170989701) is methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate.
What is the SMILES notation for methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate?
The canonical SMILES for methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate is COC(=O)[C@@]1(C)C[C@@H]2C[C@@]3(O)C[C@@H](O)[C@H](C)[C@@]3(C)[C@@H]2C1.
What is the InChIKey of methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate?
The InChIKey is RPRPGAOOAJZJAF-NQRQKEJUSA-N. The full InChI is InChI=1S/C16H26O4/c1-9-12(17)8-16(19)6-10-5-14(2,13(18)20-4)7-11(10)15(9,16)3/h9-12,17,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14-,15-,16+/m0/s1.
What are the key properties of methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate?
methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5-carboxylate is sourced from PubChem (CID 170989701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).