(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

C18H20O4 — CID 130400558

IUPAC(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
SMILESCCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)C=C[C@@]2(O)[C@H](C)C4
InChIInChI=1S/C18H20O4/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/h4-6,8,10,16,19,21H,3,7,9H2,1-2H3/t10-,16+,17+,18-/m1/s1
InChIKeyYTQRZEJGSUEMNM-SZKVXCIKSA-N
MW300.35 g/mol
LogP2.25
Rot. Bonds2

About (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

(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 (PubChem CID 130400558) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130400558
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(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
SMILESCCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)C=C[C@@]2(O)[C@H](C)C4
InChIInChI=1S/C18H20O4/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/h4-6,8,10,16,19,21H,3,7,9H2,1-2H3/t10-,16+,17+,18-/m1/s1
InChIKeyYTQRZEJGSUEMNM-SZKVXCIKSA-N
XLogP2.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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
(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,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
(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57380980
(1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 144941786
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 165429855
(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one
CID 138706462
(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
(4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 100981783
4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42610384
(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10381667

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)C=C[C@@]2(O)[C@H](C)C4.
What is the InChIKey of (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?
The InChIKey is YTQRZEJGSUEMNM-SZKVXCIKSA-N. The full InChI is InChI=1S/C18H20O4/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/h4-6,8,10,16,19,21H,3,7,9H2,1-2H3/t10-,16+,17+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 300.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130400558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).