1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one

C16H24O4 — CID 636563

IUPAC1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@@H]1C=C2C=C[C@@](C)(O)[C@](C)(C(=O)CCO)[C@H]2[C@@H](O)C1
InChIInChI=1S/C16H24O4/c1-10-8-11-4-6-15(2,20)16(3,13(19)5-7-17)14(11)12(18)9-10/h4,6,8,10,12,14,17-18,20H,5,7,9H2,1-3H3/t10-,12+,14-,15-,16-/m1/s1
InChIKeyKPUOKNHMWKNLJE-LIDJKPORSA-N
MW280.36 g/mol
LogP1.21
Rot. Bonds3

About 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one

1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 636563) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID636563
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@@H]1C=C2C=C[C@@](C)(O)[C@](C)(C(=O)CCO)[C@H]2[C@@H](O)C1
InChIInChI=1S/C16H24O4/c1-10-8-11-4-6-15(2,20)16(3,13(19)5-7-17)14(11)12(18)9-10/h4,6,8,10,12,14,17-18,20H,5,7,9H2,1-3H3/t10-,12+,14-,15-,16-/m1/s1
InChIKeyKPUOKNHMWKNLJE-LIDJKPORSA-N
XLogP1.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one with MolForge

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Related Compounds

1-[(1R,2R,4aS,6R,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
CID 162843496
3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one
CID 45359419
10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-8,9,10,10a-tetrahydrobenzo[f]chromen-1-one
CID 163143858
(9R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 91155380
3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 144967307
(7S,8S)-8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 71112542
(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid
CID 132526754
(7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22806061
3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 66586624
3,5-dimethylcyclohex-3-ene-1,2-diol
CID 85423702
[3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl] acetate
CID 139589846
(4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol
CID 130905899

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one (CID 636563) is 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one is C[C@@H]1C=C2C=C[C@@](C)(O)[C@](C)(C(=O)CCO)[C@H]2[C@@H](O)C1.
What is the InChIKey of 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is KPUOKNHMWKNLJE-LIDJKPORSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-8-11-4-6-15(2,20)16(3,13(19)5-7-17)14(11)12(18)9-10/h4,6,8,10,12,14,17-18,20H,5,7,9H2,1-3H3/t10-,12+,14-,15-,16-/m1/s1.
What are the key properties of 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 280.36 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 636563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).