1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one

C16H26O3 — CID 101347611

IUPAC1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)CC(=O)CO)C1
InChIInChI=1S/C16H26O3/c1-11-4-5-14-12(8-11)6-7-16(3,19)15(14,2)9-13(18)10-17/h6-7,11-12,14,17,19H,4-5,8-10H2,1-3H3/t11-,12-,14-,15+,16+/m0/s1
InChIKeyMFLYXXROIAWPGQ-RHMLRGBNSA-N
MW266.38 g/mol
LogP2.32
Rot. Bonds3

About 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one

1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one (PubChem CID 101347611) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one
PubChem CID101347611
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)CC(=O)CO)C1
InChIInChI=1S/C16H26O3/c1-11-4-5-14-12(8-11)6-7-16(3,19)15(14,2)9-13(18)10-17/h6-7,11-12,14,17,19H,4-5,8-10H2,1-3H3/t11-,12-,14-,15+,16+/m0/s1
InChIKeyMFLYXXROIAWPGQ-RHMLRGBNSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one?
The IUPAC name of 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one (CID 101347611) is 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one.
What is the SMILES notation for 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one?
The canonical SMILES for 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one is C[C@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)CC(=O)CO)C1.
What is the InChIKey of 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one?
The InChIKey is MFLYXXROIAWPGQ-RHMLRGBNSA-N. The full InChI is InChI=1S/C16H26O3/c1-11-4-5-14-12(8-11)6-7-16(3,19)15(14,2)9-13(18)10-17/h6-7,11-12,14,17,19H,4-5,8-10H2,1-3H3/t11-,12-,14-,15+,16+/m0/s1.
What are the key properties of 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one?
1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one has a molecular weight of 266.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one is sourced from PubChem (CID 101347611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).