(3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C13H22O2 — CID 10727184

IUPAC(3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CO)C1=CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C13H22O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h5,9,11-12,14-15H,3-4,6-8H2,1-2H3/t9-,11+,12+,13-/m1/s1
InChIKeyYXTDEPSWQLJFBO-LPTSXCQYSA-N
MW210.32 g/mol
LogP2.11
Rot. Bonds2

About (3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 10727184) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID10727184
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CO)C1=CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C13H22O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h5,9,11-12,14-15H,3-4,6-8H2,1-2H3/t9-,11+,12+,13-/m1/s1
InChIKeyYXTDEPSWQLJFBO-LPTSXCQYSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 10727184) is (3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is C[C@H](CO)C1=CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is YXTDEPSWQLJFBO-LPTSXCQYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h5,9,11-12,14-15H,3-4,6-8H2,1-2H3/t9-,11+,12+,13-/m1/s1.
What are the key properties of (3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 210.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 10727184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).