(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol

C17H30O — CID 18503890

IUPAC(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol
SMILESCC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIInChI=1S/C17H30O/c1-5-13(18)15-11-7-8-12-14(11)16(2,3)9-6-10-17(12,15)4/h11-15,18H,5-10H2,1-4H3/t11-,12+,13-,14-,15+,17-/m0/s1
InChIKeyNLRJGBFARIFMGP-CXKHLATESA-N
MW250.43 g/mol
LogP4.25
Rot. Bonds2

About (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol

(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol (PubChem CID 18503890) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol
PubChem CID18503890
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol
SMILESCC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIInChI=1S/C17H30O/c1-5-13(18)15-11-7-8-12-14(11)16(2,3)9-6-10-17(12,15)4/h11-15,18H,5-10H2,1-4H3/t11-,12+,13-,14-,15+,17-/m0/s1
InChIKeyNLRJGBFARIFMGP-CXKHLATESA-N
XLogP4.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol with MolForge

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Related Compounds

Isobornyl cyclohexanol
CID 103005
alpha-Caryophyllene alcohol
CID 521185
4-Hydroxy-1-(5-isocamphyl)cyclohexane
CID 106673
(-)-Isolongifolol
CID 12311096
(4,8,8-Trimethyldecahydro-1,4-methanoazulen-9-yl)methanol
CID 572865
4-((1R,2R,4R)-born-2-yl)cyclohexanol
CID 106674
Decahydro-1,5,5,8a-tetramethyl-1,4-methanoazulen-9-ol
CID 521200
Bicyclo(2.2.1)heptane-2-methanol, alpha,3,3-trimethyl-
CID 106672
(1S,2R,6S,7R)-1,4,4,7-tetramethyltricyclo[5.3.1.02,6]undecan-11-ol
CID 14038123
(-)-Longiborneol
CID 162623237
(1R)-2-methyl-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol
CID 18503893
(1S)-2,2-dimethyl-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol
CID 18503894

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol?
The IUPAC name of (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol (CID 18503890) is (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol.
What is the SMILES notation for (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol?
The canonical SMILES for (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol is CC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C.
What is the InChIKey of (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol?
The InChIKey is NLRJGBFARIFMGP-CXKHLATESA-N. The full InChI is InChI=1S/C17H30O/c1-5-13(18)15-11-7-8-12-14(11)16(2,3)9-6-10-17(12,15)4/h11-15,18H,5-10H2,1-4H3/t11-,12+,13-,14-,15+,17-/m0/s1.
What are the key properties of (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol?
(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol has a molecular weight of 250.43 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propan-1-ol is sourced from PubChem (CID 18503890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).