[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

C16H28O — CID 10609881

IUPAC[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESC=C(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(CO)[C@H]2C1
InChIInChI=1S/C16H28O/c1-12(2)13-6-9-15(3)7-5-8-16(4,11-17)14(15)10-13/h13-14,17H,1,5-11H2,2-4H3/t13-,14+,15+,16-/m1/s1
InChIKeyCYQIWPJEICJZSG-FXUDXRNXSA-N
MW236.40 g/mol
LogP4.17
Rot. Bonds2

About [(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (PubChem CID 10609881) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is [(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
PubChem CID10609881
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESC=C(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(CO)[C@H]2C1
InChIInChI=1S/C16H28O/c1-12(2)13-6-9-15(3)7-5-8-16(4,11-17)14(15)10-13/h13-14,17H,1,5-11H2,2-4H3/t13-,14+,15+,16-/m1/s1
InChIKeyCYQIWPJEICJZSG-FXUDXRNXSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-amine
CID 636716
(1R,4aR,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 15837514
(1aS,3aR,6R,7aS,7bR)-3a,7b-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxirene
CID 11127822
2-[(2R,4aS,8R,8aS)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 928895
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
2-(8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enal
CID 75011710
2-[(2R,4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 11862142
[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methanol
CID 11019262
(1,2-dimethylcyclopentyl)methanol
CID 544196
[(1S,2R)-1,2-dimethylcyclopentyl]methanol
CID 167089966
(1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
CID 57391671
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The IUPAC name of [(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (CID 10609881) is [(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.
What is the SMILES notation for [(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The canonical SMILES for [(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is C=C(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(CO)[C@H]2C1.
What is the InChIKey of [(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The InChIKey is CYQIWPJEICJZSG-FXUDXRNXSA-N. The full InChI is InChI=1S/C16H28O/c1-12(2)13-6-9-15(3)7-5-8-16(4,11-17)14(15)10-13/h13-14,17H,1,5-11H2,2-4H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of [(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol has a molecular weight of 236.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 10609881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).