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

C18H30O4 — CID 56977673

IUPAC(3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
SMILESCC(C[C@H]1C[C@@](C)(O)C(=O)O1)[C@H]1CCC2[C@H](O)CCC[C@@]21C
InChIInChI=1S/C18H30O4/c1-11(9-12-10-18(3,21)16(20)22-12)13-6-7-14-15(19)5-4-8-17(13,14)2/h11-15,19,21H,4-10H2,1-3H3/t11?,12-,13+,14?,15+,17+,18+/m0/s1
InChIKeyJSBTZESSTQBJBB-FSBAOCJRSA-N
MW310.43 g/mol
LogP2.66
Rot. Bonds3

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

(3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one (PubChem CID 56977673) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
PubChem CID56977673
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
SMILESCC(C[C@H]1C[C@@](C)(O)C(=O)O1)[C@H]1CCC2[C@H](O)CCC[C@@]21C
InChIInChI=1S/C18H30O4/c1-11(9-12-10-18(3,21)16(20)22-12)13-6-7-14-15(19)5-4-8-17(13,14)2/h11-15,19,21H,4-10H2,1-3H3/t11?,12-,13+,14?,15+,17+,18+/m0/s1
InChIKeyJSBTZESSTQBJBB-FSBAOCJRSA-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 (3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-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 (3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
The IUPAC name of (3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one (CID 56977673) is (3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one is CC(C[C@H]1C[C@@](C)(O)C(=O)O1)[C@H]1CCC2[C@H](O)CCC[C@@]21C.
What is the InChIKey of (3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
The InChIKey is JSBTZESSTQBJBB-FSBAOCJRSA-N. The full InChI is InChI=1S/C18H30O4/c1-11(9-12-10-18(3,21)16(20)22-12)13-6-7-14-15(19)5-4-8-17(13,14)2/h11-15,19,21H,4-10H2,1-3H3/t11?,12-,13+,14?,15+,17+,18+/m0/s1.
What are the key properties of (3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
(3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-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 (3R,5S)-5-[2-[(1R,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one is sourced from PubChem (CID 56977673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).