(2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol

C15H26O2 — CID 139590233

IUPAC(2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol
SMILESCC1=C[C@H]2[C@@H](C[C@H]1O)[C@@H](CO)CC[C@@H]2C(C)C
InChIInChI=1S/C15H26O2/c1-9(2)12-5-4-11(8-16)13-7-15(17)10(3)6-14(12)13/h6,9,11-17H,4-5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyOAOAEDGPQMILBW-UXXRCYHCSA-N
MW238.37 g/mol
LogP2.60
Rot. Bonds2

About (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol

(2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol (PubChem CID 139590233) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol
PubChem CID139590233
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol
SMILESCC1=C[C@H]2[C@@H](C[C@H]1O)[C@@H](CO)CC[C@@H]2C(C)C
InChIInChI=1S/C15H26O2/c1-9(2)12-5-4-11(8-16)13-7-15(17)10(3)6-14(12)13/h6,9,11-17H,4-5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyOAOAEDGPQMILBW-UXXRCYHCSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.60
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 (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol?
The IUPAC name of (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol (CID 139590233) is (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol?
The canonical SMILES for (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol is CC1=C[C@H]2[C@@H](C[C@H]1O)[C@@H](CO)CC[C@@H]2C(C)C.
What is the InChIKey of (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol?
The InChIKey is OAOAEDGPQMILBW-UXXRCYHCSA-N. The full InChI is InChI=1S/C15H26O2/c1-9(2)12-5-4-11(8-16)13-7-15(17)10(3)6-14(12)13/h6,9,11-17H,4-5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol?
(2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol has a molecular weight of 238.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,5R,8S,8aR)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 139590233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).