(1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

C21H24O4 — CID 118245189

IUPAC(1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
SMILESO=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCC3CC2CC2)[C@H]1O5
InChIInChI=1S/C21H24O4/c22-15-4-3-13-10-14-12(9-11-1-2-11)5-7-20-17(13)18(15)25-19(20)16(23)6-8-21(14,20)24/h3-4,11-12,14,19,22,24H,1-2,5-10H2/t12?,14-,19-,20-,21+/m0/s1
InChIKeyBFZYIIPMSGWYAG-UMFBACGMSA-N
MW340.42 g/mol
LogP2.87
Rot. Bonds2

About (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

(1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one (PubChem CID 118245189) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one.

Molecular Properties

Compound Name(1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
PubChem CID118245189
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
SMILESO=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCC3CC2CC2)[C@H]1O5
InChIInChI=1S/C21H24O4/c22-15-4-3-13-10-14-12(9-11-1-2-11)5-7-20-17(13)18(15)25-19(20)16(23)6-8-21(14,20)24/h3-4,11-12,14,19,22,24H,1-2,5-10H2/t12?,14-,19-,20-,21+/m0/s1
InChIKeyBFZYIIPMSGWYAG-UMFBACGMSA-N
XLogP2.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one with MolForge

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Related Compounds

(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 123925993
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(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
CID 5497189
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119
[(1S,5S,13R,17R)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetate
CID 146299347
(1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 86280262
(3R,4R,4aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917268
(1S,4S,5S,13R,17R)-10-fluoro-17-hydroxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 149101214
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;iodomethane
CID 67533950
3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 53395210

Frequently Asked Questions

What is the IUPAC name of (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
The IUPAC name of (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one (CID 118245189) is (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one.
What is the SMILES notation for (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
The canonical SMILES for (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one is O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCC3CC2CC2)[C@H]1O5.
What is the InChIKey of (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
The InChIKey is BFZYIIPMSGWYAG-UMFBACGMSA-N. The full InChI is InChI=1S/C21H24O4/c22-15-4-3-13-10-14-12(9-11-1-2-11)5-7-20-17(13)18(15)25-19(20)16(23)6-8-21(14,20)24/h3-4,11-12,14,19,22,24H,1-2,5-10H2/t12?,14-,19-,20-,21+/m0/s1.
What are the key properties of (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
(1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one has a molecular weight of 340.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one is sourced from PubChem (CID 118245189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).