(4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H24O4 — CID 5320341

IUPAC(4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2C[C@H](C(O)(CO)CO)CC[C@@]2(C)CCC1=O
InChIInChI=1S/C15H24O4/c1-10-12-7-11(15(19,8-16)9-17)3-5-14(12,2)6-4-13(10)18/h11,16-17,19H,3-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyWYTBKFXLHDEVKL-RISCZKNCSA-N
MW268.35 g/mol
LogP1.19
Rot. Bonds3

About (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 5320341) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID5320341
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2C[C@H](C(O)(CO)CO)CC[C@@]2(C)CCC1=O
InChIInChI=1S/C15H24O4/c1-10-12-7-11(15(19,8-16)9-17)3-5-14(12,2)6-4-13(10)18/h11,16-17,19H,3-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyWYTBKFXLHDEVKL-RISCZKNCSA-N
XLogP1.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5086419
Carissone
CID 11770473
6alpha-Carissanol
CID 131751702
alpha-Carissanol
CID 131751811
(11S)-Nootkatone-11,12-diol
CID 15601439
Acorusdiol
CID 85231214
5-Hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 131751098
(4R,4aR,7R)-7-[(2R)-1,2-dihydroxypropan-2-yl]-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 137634451
(4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 164620893
7alpha(H),10beta-eudesm-4-en-3-one-11,12-diol
CID 57402130
Thomimarine E
CID 156581451
11,12,13-Trihydroxy-4(15),8-eudesmadiene-9-one
CID 639678

Frequently Asked Questions

What is the IUPAC name of (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 5320341) is (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2C[C@H](C(O)(CO)CO)CC[C@@]2(C)CCC1=O.
What is the InChIKey of (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is WYTBKFXLHDEVKL-RISCZKNCSA-N. The full InChI is InChI=1S/C15H24O4/c1-10-12-7-11(15(19,8-16)9-17)3-5-14(12,2)6-4-13(10)18/h11,16-17,19H,3-9H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 268.35 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 5320341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).