(1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one

C21H26O2 — CID 59977036

IUPAC(1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
SMILESC#C[C@H]1CCC2C3CC4OC[C@@]5(CCC(=O)C=C45)C3CC[C@@]21C
InChIInChI=1S/C21H26O2/c1-3-13-4-5-16-15-11-19-18-10-14(22)6-9-21(18,12-23-19)17(15)7-8-20(13,16)2/h1,10,13,15-17,19H,4-9,11-12H2,2H3/t13-,15?,16?,17?,19?,20+,21-/m0/s1
InChIKeyOAKMDLWZIGIGPF-UGQAEASHSA-N
MW310.44 g/mol
LogP3.76
Rot. Bonds

About (1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one

(1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one (PubChem CID 59977036) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one.

Molecular Properties

Compound Name(1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
PubChem CID59977036
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
SMILESC#C[C@H]1CCC2C3CC4OC[C@@]5(CCC(=O)C=C45)C3CC[C@@]21C
InChIInChI=1S/C21H26O2/c1-3-13-4-5-16-15-11-19-18-10-14(22)6-9-21(18,12-23-19)17(15)7-8-20(13,16)2/h1,10,13,15-17,19H,4-9,11-12H2,2H3/t13-,15?,16?,17?,19?,20+,21-/m0/s1
InChIKeyOAKMDLWZIGIGPF-UGQAEASHSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 70583891
(6R,10R,13S,17R)-17-ethynyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976849
[2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate
CID 89329748
(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one
CID 59976898
(8S,9R,10R,13S,14S)-6-formyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91011869
(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 11012845
(8S,9S,10R,13S,14S,17R)-17-ethynyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87993317
(6S,8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91417096
(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89223030
(10R,13S,17R)-17-ethynyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54519865
(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 10154573
(1S,5S,12S)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 58635923

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The IUPAC name of (1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one (CID 59977036) is (1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one.
What is the SMILES notation for (1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The canonical SMILES for (1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one is C#C[C@H]1CCC2C3CC4OC[C@@]5(CCC(=O)C=C45)C3CC[C@@]21C.
What is the InChIKey of (1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
The InChIKey is OAKMDLWZIGIGPF-UGQAEASHSA-N. The full InChI is InChI=1S/C21H26O2/c1-3-13-4-5-16-15-11-19-18-10-14(22)6-9-21(18,12-23-19)17(15)7-8-20(13,16)2/h1,10,13,15-17,19H,4-9,11-12H2,2H3/t13-,15?,16?,17?,19?,20+,21-/m0/s1.
What are the key properties of (1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?
(1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one has a molecular weight of 310.44 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one is sourced from PubChem (CID 59977036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).