(2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol

C15H24O2 — CID 139588430

IUPAC(2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol
SMILESCC1=C[C@@H]2[C@@H]([C@H](C)CO)CC=C(C)[C@@H]2C[C@H]1O
InChIInChI=1S/C15H24O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h4,6,11-17H,5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyKOEIHUNMBSXMQT-UXXRCYHCSA-N
MW236.35 g/mol
LogP2.52
Rot. Bonds2

About (2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol

(2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol (PubChem CID 139588430) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol
PubChem CID139588430
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol
SMILESCC1=C[C@@H]2[C@@H]([C@H](C)CO)CC=C(C)[C@@H]2C[C@H]1O
InChIInChI=1S/C15H24O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h4,6,11-17H,5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyKOEIHUNMBSXMQT-UXXRCYHCSA-N
XLogP2.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.52
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,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol?
The IUPAC name of (2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol (CID 139588430) is (2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol?
The canonical SMILES for (2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol is CC1=C[C@@H]2[C@@H]([C@H](C)CO)CC=C(C)[C@@H]2C[C@H]1O.
What is the InChIKey of (2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol?
The InChIKey is KOEIHUNMBSXMQT-UXXRCYHCSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h4,6,11-17H,5,7-8H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol?
(2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol has a molecular weight of 236.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,5S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol is sourced from PubChem (CID 139588430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).