1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone

C15H24O2 — CID 10900626

IUPAC1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone
SMILESCC(=O)C1=CC[C@@]2(C)CC[C@H](C(C)C)[C@@]2(O)C1
InChIInChI=1S/C15H24O2/c1-10(2)13-6-8-14(4)7-5-12(11(3)16)9-15(13,14)17/h5,10,13,17H,6-9H2,1-4H3/t13-,14+,15+/m1/s1
InChIKeyGMSXNFQVQVFDGN-ILXRZTDVSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds2

About 1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone

1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone (PubChem CID 10900626) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone
PubChem CID10900626
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone
SMILESCC(=O)C1=CC[C@@]2(C)CC[C@H](C(C)C)[C@@]2(O)C1
InChIInChI=1S/C15H24O2/c1-10(2)13-6-8-14(4)7-5-12(11(3)16)9-15(13,14)17/h5,10,13,17H,6-9H2,1-4H3/t13-,14+,15+/m1/s1
InChIKeyGMSXNFQVQVFDGN-ILXRZTDVSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone?
The IUPAC name of 1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone (CID 10900626) is 1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone?
The canonical SMILES for 1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone is CC(=O)C1=CC[C@@]2(C)CC[C@H](C(C)C)[C@@]2(O)C1.
What is the InChIKey of 1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone?
The InChIKey is GMSXNFQVQVFDGN-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)13-6-8-14(4)7-5-12(11(3)16)9-15(13,14)17/h5,10,13,17H,6-9H2,1-4H3/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone?
1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone has a molecular weight of 236.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-3a-hydroxy-7a-methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone is sourced from PubChem (CID 10900626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).