(1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol

C18H24O4 — CID 90169343

IUPAC(1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol
SMILESCCC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@@]2(O)[C@H](C)C4
InChIInChI=1S/C18H24O4/c1-3-7-17-14-11-4-5-12(19)15(14)22-16(17)13(20)6-8-18(17,21)10(2)9-11/h4-5,10,13,16,19-21H,3,6-9H2,1-2H3/t10-,13+,16+,17+,18-/m1/s1
InChIKeyUFOFSRHKXBIXEF-GDERCJGUSA-N
MW304.39 g/mol
LogP2.27
Rot. Bonds2

About (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol

(1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol (PubChem CID 90169343) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol.

Molecular Properties

Compound Name(1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol
PubChem CID90169343
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol
SMILESCCC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@@]2(O)[C@H](C)C4
InChIInChI=1S/C18H24O4/c1-3-7-17-14-11-4-5-12(19)15(14)22-16(17)13(20)6-8-18(17,21)10(2)9-11/h4-5,10,13,16,19-21H,3,6-9H2,1-2H3/t10-,13+,16+,17+,18-/m1/s1
InChIKeyUFOFSRHKXBIXEF-GDERCJGUSA-N
XLogP2.27
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol with MolForge

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Related Compounds

(1R,5R,6R,14S)-3,4,5,11-tetrahydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 90169304
(1R,5S,6R,14S)-5,11-dihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 130400558
(4R,4aS,7S,7aR,12bS)-3-[(2-hydroxycyclobutyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 169441168
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58380494
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol bromide
CID 162339441
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58111575

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol?
The IUPAC name of (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol (CID 90169343) is (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol.
What is the SMILES notation for (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol?
The canonical SMILES for (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol is CCC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@@]2(O)[C@H](C)C4.
What is the InChIKey of (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol?
The InChIKey is UFOFSRHKXBIXEF-GDERCJGUSA-N. The full InChI is InChI=1S/C18H24O4/c1-3-7-17-14-11-4-5-12(19)15(14)22-16(17)13(20)6-8-18(17,21)10(2)9-11/h4-5,10,13,16,19-21H,3,6-9H2,1-2H3/t10-,13+,16+,17+,18-/m1/s1.
What are the key properties of (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol?
(1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol has a molecular weight of 304.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol is sourced from PubChem (CID 90169343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).