(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

C18H22O6 — CID 90169304

IUPAC(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
SMILESCCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)C(O)C(O)[C@@]2(O)[C@H](C)C4
InChIInChI=1S/C18H22O6/c1-3-6-17-11-9-4-5-10(19)14(11)24-16(17)13(21)12(20)15(22)18(17,23)8(2)7-9/h4-5,8,12,15-16,19-20,22-23H,3,6-7H2,1-2H3/t8-,12?,15?,16+,17+,18+/m1/s1
InChIKeyLSJNRFSWXDDSDX-FUDUXZQWSA-N
MW334.37 g/mol
LogP0.42
Rot. Bonds2

About (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

(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 (PubChem CID 90169304) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90169304
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(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
SMILESCCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)C(O)C(O)[C@@]2(O)[C@H](C)C4
InChIInChI=1S/C18H22O6/c1-3-6-17-11-9-4-5-10(19)14(11)24-16(17)13(21)12(20)15(22)18(17,23)8(2)7-9/h4-5,8,12,15-16,19-20,22-23H,3,6-7H2,1-2H3/t8-,12?,15?,16+,17+,18+/m1/s1
InChIKeyLSJNRFSWXDDSDX-FUDUXZQWSA-N
XLogP0.42
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 90169301
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,5,6,9-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169427260
(14S)-11-hydroxy-5-methoxy-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 54268600
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118248663
1,2,6-trihydroxy-9-methyl-1-propan-2-yl-9b-propyl-3,4a-dihydro-2H-dibenzofuran-4-one
CID 144887359
(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380420
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 171716269
(1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 71042855
(4R,4aS,12bS)-4a,9-dihydroxy-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162533366
6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 46216743

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)C(O)C(O)[C@@]2(O)[C@H](C)C4.
What is the InChIKey of (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?
The InChIKey is LSJNRFSWXDDSDX-FUDUXZQWSA-N. The full InChI is InChI=1S/C18H22O6/c1-3-6-17-11-9-4-5-10(19)14(11)24-16(17)13(21)12(20)15(22)18(17,23)8(2)7-9/h4-5,8,12,15-16,19-20,22-23H,3,6-7H2,1-2H3/t8-,12?,15?,16+,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.37 g/mol, XLogP of 0.42, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90169304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).