[(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate

C17H28O4 — CID 170989686

IUPAC[(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate
SMILESCC(=O)OC[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/C17H28O4/c1-10-14(19)8-17(20)6-12-5-15(3,9-21-11(2)18)7-13(12)16(10,17)4/h10,12-14,19-20H,5-9H2,1-4H3/t10-,12-,13-,14+,15+,16+,17-/m1/s1
InChIKeyLRKFTSQGJWUGMJ-WEIIUEOYSA-N
MW296.41 g/mol
LogP2.12
Rot. Bonds2

About [(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate

[(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate (PubChem CID 170989686) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate
PubChem CID170989686
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate
SMILESCC(=O)OC[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/C17H28O4/c1-10-14(19)8-17(20)6-12-5-15(3,9-21-11(2)18)7-13(12)16(10,17)4/h10,12-14,19-20H,5-9H2,1-4H3/t10-,12-,13-,14+,15+,16+,17-/m1/s1
InChIKeyLRKFTSQGJWUGMJ-WEIIUEOYSA-N
XLogP2.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate?
The IUPAC name of [(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate (CID 170989686) is [(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate?
The canonical SMILES for [(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate is CC(=O)OC[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 [(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate?
The InChIKey is LRKFTSQGJWUGMJ-WEIIUEOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-10-14(19)8-17(20)6-12-5-15(3,9-21-11(2)18)7-13(12)16(10,17)4/h10,12-14,19-20H,5-9H2,1-4H3/t10-,12-,13-,14+,15+,16+,17-/m1/s1.
What are the key properties of [(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate?
[(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate has a molecular weight of 296.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aR,3bR,5S,6aR,7aR)-2,7a-dihydroxy-3,3a,5-trimethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl]methyl acetate is sourced from PubChem (CID 170989686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).