[(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium

C18H25O+ — CID 163474888

IUPAC[(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium
SMILESCC1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc([OH2+])cc13
InChIInChI=1S/C18H24O/c1-12-7-9-18-8-3-2-4-16(18)15(12)10-13-5-6-14(19)11-17(13)18/h5-6,11-12,15-16,19H,2-4,7-10H2,1H3/p+1/t12?,15-,16-,18+/m1/s1
InChIKeyBZQACZCZFDRSSF-BPOXDMDKSA-O
MW257.40 g/mol
LogP4.15
Rot. Bonds

About [(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium

[(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium (PubChem CID 163474888) has the molecular formula C18H25O+ and a molecular weight of 257.40 g/mol. Its IUPAC name is [(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium.

Molecular Properties

Compound Name[(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium
PubChem CID163474888
Molecular FormulaC18H25O+
Molecular Weight257.40 g/mol
Exact Mass257.19
IUPAC Name[(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium
SMILESCC1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc([OH2+])cc13
InChIInChI=1S/C18H24O/c1-12-7-9-18-8-3-2-4-16(18)15(12)10-13-5-6-14(19)11-17(13)18/h5-6,11-12,15-16,19H,2-4,7-10H2,1H3/p+1/t12?,15-,16-,18+/m1/s1
InChIKeyBZQACZCZFDRSSF-BPOXDMDKSA-O
XLogP4.15
TPSA22.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,9R)-4-methoxy-17-methyltetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 170191844
(1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 129253369
(1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 163481967
(1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 155091962
(1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 155453180
(1R,9R)-17-[[(1R)-1-cyclopropylethyl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 130291654
(1R,9R,10R)-17,17-dimethyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 59745526
(1R,9R,10S)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6556524
4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride
CID 22822661

Frequently Asked Questions

What is the IUPAC name of [(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium?
The IUPAC name of [(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium (CID 163474888) is [(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium.
What is the SMILES notation for [(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium?
The canonical SMILES for [(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium is CC1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc([OH2+])cc13.
What is the InChIKey of [(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium?
The InChIKey is BZQACZCZFDRSSF-BPOXDMDKSA-O. The full InChI is InChI=1S/C18H24O/c1-12-7-9-18-8-3-2-4-16(18)15(12)10-13-5-6-14(19)11-17(13)18/h5-6,11-12,15-16,19H,2-4,7-10H2,1H3/p+1/t12?,15-,16-,18+/m1/s1.
What are the key properties of [(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium?
[(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium has a molecular weight of 257.40 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R,10R)-17-methyl-4-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trienyl]oxidanium is sourced from PubChem (CID 163474888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).