(3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one

C18H30O4 — CID 57016194

IUPAC(3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
SMILESCC(C[C@@H]1C[C@](C)(O)C(=O)O1)[C@@]1(C)CC[C@H]2[C@H](O)CCC[C@@H]21
InChIInChI=1S/C18H30O4/c1-11(9-12-10-18(3,21)16(20)22-12)17(2)8-7-13-14(17)5-4-6-15(13)19/h11-15,19,21H,4-10H2,1-3H3/t11?,12-,13-,14+,15-,17-,18+/m1/s1
InChIKeyQRKVOKVJSFZIFR-YZZZXKFLSA-N
MW310.43 g/mol
LogP2.66
Rot. Bonds3

About (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one

(3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one (PubChem CID 57016194) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
PubChem CID57016194
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
SMILESCC(C[C@@H]1C[C@](C)(O)C(=O)O1)[C@@]1(C)CC[C@H]2[C@H](O)CCC[C@@H]21
InChIInChI=1S/C18H30O4/c1-11(9-12-10-18(3,21)16(20)22-12)17(2)8-7-13-14(17)5-4-6-15(13)19/h11-15,19,21H,4-10H2,1-3H3/t11?,12-,13-,14+,15-,17-,18+/m1/s1
InChIKeyQRKVOKVJSFZIFR-YZZZXKFLSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
The IUPAC name of (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one (CID 57016194) is (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one is CC(C[C@@H]1C[C@](C)(O)C(=O)O1)[C@@]1(C)CC[C@H]2[C@H](O)CCC[C@@H]21.
What is the InChIKey of (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
The InChIKey is QRKVOKVJSFZIFR-YZZZXKFLSA-N. The full InChI is InChI=1S/C18H30O4/c1-11(9-12-10-18(3,21)16(20)22-12)17(2)8-7-13-14(17)5-4-6-15(13)19/h11-15,19,21H,4-10H2,1-3H3/t11?,12-,13-,14+,15-,17-,18+/m1/s1.
What are the key properties of (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
(3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one has a molecular weight of 310.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[2-[(1R,3aR,4R,7aS)-4-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one is sourced from PubChem (CID 57016194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).