(4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

C15H22O3 — CID 57393408

IUPAC(4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESCC1=C2C=C(C(C)(O)CO)CC[C@]2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h8,16,18H,4-7,9H2,1-3H3/t14-,15?/m1/s1
InChIKeyFPOORCYPPCUIJT-GICMACPYSA-N
MW250.34 g/mol
LogP2.14
Rot. Bonds2

About (4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

(4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (PubChem CID 57393408) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
PubChem CID57393408
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESCC1=C2C=C(C(C)(O)CO)CC[C@]2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h8,16,18H,4-7,9H2,1-3H3/t14-,15?/m1/s1
InChIKeyFPOORCYPPCUIJT-GICMACPYSA-N
XLogP2.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The IUPAC name of (4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (CID 57393408) is (4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is CC1=C2C=C(C(C)(O)CO)CC[C@]2(C)CCC1=O.
What is the InChIKey of (4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The InChIKey is FPOORCYPPCUIJT-GICMACPYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h8,16,18H,4-7,9H2,1-3H3/t14-,15?/m1/s1.
What are the key properties of (4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
(4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is sourced from PubChem (CID 57393408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).