2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol

C18H31NO3 — CID 142163734

IUPAC2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol
SMILESCCC(C)C(N[C@@H](CCC1=CCCC=C1)C1C[C@H]1O)C(O)O
InChIInChI=1S/C18H31NO3/c1-3-12(2)17(18(21)22)19-15(14-11-16(14)20)10-9-13-7-5-4-6-8-13/h5,7-8,12,14-22H,3-4,6,9-11H2,1-2H3/t12?,14?,15-,16+,17?/m0/s1
InChIKeyJKAVPFALDSNYDS-QJWJEEMBSA-N
MW309.45 g/mol
LogP2.11
Rot. Bonds9

About 2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol

2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol (PubChem CID 142163734) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol.

Molecular Properties

Compound Name2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol
PubChem CID142163734
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol
SMILESCCC(C)C(N[C@@H](CCC1=CCCC=C1)C1C[C@H]1O)C(O)O
InChIInChI=1S/C18H31NO3/c1-3-12(2)17(18(21)22)19-15(14-11-16(14)20)10-9-13-7-5-4-6-8-13/h5,7-8,12,14-22H,3-4,6,9-11H2,1-2H3/t12?,14?,15-,16+,17?/m0/s1
InChIKeyJKAVPFALDSNYDS-QJWJEEMBSA-N
XLogP2.11
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-Cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol
CID 91242739
[1-[(4-Cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol
CID 142141633

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol?
The IUPAC name of 2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol (CID 142163734) is 2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol.
What is the SMILES notation for 2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol?
The canonical SMILES for 2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol is CCC(C)C(N[C@@H](CCC1=CCCC=C1)C1C[C@H]1O)C(O)O.
What is the InChIKey of 2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol?
The InChIKey is JKAVPFALDSNYDS-QJWJEEMBSA-N. The full InChI is InChI=1S/C18H31NO3/c1-3-12(2)17(18(21)22)19-15(14-11-16(14)20)10-9-13-7-5-4-6-8-13/h5,7-8,12,14-22H,3-4,6,9-11H2,1-2H3/t12?,14?,15-,16+,17?/m0/s1.
What are the key properties of 2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol?
2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol has a molecular weight of 309.45 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol is sourced from PubChem (CID 142163734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).