(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

C14H22O2 — CID 135131709

IUPAC(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESC=CC[C@H]1[C@H](O)CC[C@@]2(C)C(=O)CCC[C@H]12
InChIInChI=1S/C14H22O2/c1-3-5-10-11-6-4-7-13(16)14(11,2)9-8-12(10)15/h3,10-12,15H,1,4-9H2,2H3/t10-,11-,12-,14-/m1/s1
InChIKeyWLWVCWDYJCHIHM-HKUMRIAESA-N
MW222.33 g/mol
LogP2.71
Rot. Bonds2

About (4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 135131709) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID135131709
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESC=CC[C@H]1[C@H](O)CC[C@@]2(C)C(=O)CCC[C@H]12
InChIInChI=1S/C14H22O2/c1-3-5-10-11-6-4-7-13(16)14(11,2)9-8-12(10)15/h3,10-12,15H,1,4-9H2,2H3/t10-,11-,12-,14-/m1/s1
InChIKeyWLWVCWDYJCHIHM-HKUMRIAESA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131708
5-hydroxy-4-(2-hydroxyethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 145417396
(4R,4aR,8aR)-8a-methyl-4-prop-2-enylspiro[1,2,3,4,4a,5,6,7-octahydronaphthalene-8,2'-1,3-dioxolane];(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one;(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one;(4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 165060025
5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 138564515
(2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 153485565
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 11609517
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 45043667
(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 125113731
(2S,3R,5S,8R,9S,10S,13S,14S)-2-ethenyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67649435
3-methyl-2-prop-2-enylcyclohexan-1-ol
CID 71440529

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 135131709) is (4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is C=CC[C@H]1[C@H](O)CC[C@@]2(C)C(=O)CCC[C@H]12.
What is the InChIKey of (4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is WLWVCWDYJCHIHM-HKUMRIAESA-N. The full InChI is InChI=1S/C14H22O2/c1-3-5-10-11-6-4-7-13(16)14(11,2)9-8-12(10)15/h3,10-12,15H,1,4-9H2,2H3/t10-,11-,12-,14-/m1/s1.
What are the key properties of (4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 135131709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).