(2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol

C20H36O2 — CID 162859916

IUPAC(2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
SMILESCC1=CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO
InChIInChI=1S/C20H36O2/c1-14(11-13-21)6-8-16-15(2)7-9-17-19(3,4)18(22)10-12-20(16,17)5/h7,14,16-18,21-22H,6,8-13H2,1-5H3/t14-,16-,17-,18+,20+/m0/s1
InChIKeyHCTOMUIBAFXFSO-AACLIANESA-N
MW308.51 g/mol
LogP4.55
Rot. Bonds5

About (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol

(2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol (PubChem CID 162859916) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
PubChem CID162859916
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
SMILESCC1=CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO
InChIInChI=1S/C20H36O2/c1-14(11-13-21)6-8-16-15(2)7-9-17-19(3,4)18(22)10-12-20(16,17)5/h7,14,16-18,21-22H,6,8-13H2,1-5H3/t14-,16-,17-,18+,20+/m0/s1
InChIKeyHCTOMUIBAFXFSO-AACLIANESA-N
XLogP4.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol?
The IUPAC name of (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol (CID 162859916) is (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol?
The canonical SMILES for (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol is CC1=CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO.
What is the InChIKey of (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol?
The InChIKey is HCTOMUIBAFXFSO-AACLIANESA-N. The full InChI is InChI=1S/C20H36O2/c1-14(11-13-21)6-8-16-15(2)7-9-17-19(3,4)18(22)10-12-20(16,17)5/h7,14,16-18,21-22H,6,8-13H2,1-5H3/t14-,16-,17-,18+,20+/m0/s1.
What are the key properties of (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol?
(2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol has a molecular weight of 308.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol is sourced from PubChem (CID 162859916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).