2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane

C20H29NO3 — CID 155718176

IUPAC2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane
SMILESC=C(CC)C1Oc2c(O)ccc3c2C12CCNC(C3)C2(C)O.CC
InChIInChI=1S/C18H23NO3.C2H6/c1-4-10(2)16-18-7-8-19-13(17(18,3)21)9-11-5-6-12(20)15(22-16)14(11)18;1-2/h5-6,13,16,19-21H,2,4,7-9H2,1,3H3;1-2H3
InChIKeyNOELJLGZROGMHP-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.05
Rot. Bonds2

About 2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane

2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane (PubChem CID 155718176) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane.

Molecular Properties

Compound Name2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane
PubChem CID155718176
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane
SMILESC=C(CC)C1Oc2c(O)ccc3c2C12CCNC(C3)C2(C)O.CC
InChIInChI=1S/C18H23NO3.C2H6/c1-4-10(2)16-18-7-8-19-13(17(18,3)21)9-11-5-6-12(20)15(22-16)14(11)18;1-2/h5-6,13,16,19-21H,2,4,7-9H2,1,3H3;1-2H3
InChIKeyNOELJLGZROGMHP-UHFFFAOYSA-N
XLogP3.05
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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CID 67702475
10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
CID 57121238
1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one
CID 123679246
ethane;(1S,2S,14R,22R)-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol
CID 90782358
(1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol
CID 73351378
1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one
CID 71012638
(1S,22S)-5-(methylamino)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol
CID 59930052
(1S,22R)-5-(methylamino)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol
CID 91248886
(1S)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid
CID 136610121

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane?
The IUPAC name of 2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane (CID 155718176) is 2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane.
What is the SMILES notation for 2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane?
The canonical SMILES for 2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane is C=C(CC)C1Oc2c(O)ccc3c2C12CCNC(C3)C2(C)O.CC.
What is the InChIKey of 2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane?
The InChIKey is NOELJLGZROGMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3.C2H6/c1-4-10(2)16-18-7-8-19-13(17(18,3)21)9-11-5-6-12(20)15(22-16)14(11)18;1-2/h5-6,13,16,19-21H,2,4,7-9H2,1,3H3;1-2H3.
What are the key properties of 2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane?
2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane has a molecular weight of 331.46 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane is sourced from PubChem (CID 155718176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).