(1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione

C20H22O4 — CID 11244281

IUPAC(1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione
SMILESCC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@]3(C)C(=O)OC(=C31)C2=O
InChIInChI=1S/C20H22O4/c1-10(2)11-8-12-13(9-14(11)21)19(3)6-5-7-20(4)17(19)16(15(12)22)24-18(20)23/h8-10,21H,5-7H2,1-4H3/t19-,20-/m1/s1
InChIKeyAXGGCYIGMFOQQW-WOJBJXKFSA-N
MW326.39 g/mol
LogP3.97
Rot. Bonds1

About (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione

(1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione (PubChem CID 11244281) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione.

Molecular Properties

Compound Name(1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione
PubChem CID11244281
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione
SMILESCC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@]3(C)C(=O)OC(=C31)C2=O
InChIInChI=1S/C20H22O4/c1-10(2)11-8-12-13(9-14(11)21)19(3)6-5-7-20(4)17(19)16(15(12)22)24-18(20)23/h8-10,21H,5-7H2,1-4H3/t19-,20-/m1/s1
InChIKeyAXGGCYIGMFOQQW-WOJBJXKFSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione with MolForge

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Related Compounds

(1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione
CID 11336352
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 14827273
(1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one
CID 134298428
(4aS,10aS)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 11771477
(10R)-6,10-dihydroxy-1,4a-dimethyl-7-propan-2-yl-1,2,3,4,10,10a-hexahydrophenanthren-9-one
CID 145196031
(1S,9R,12R)-4-hydroxy-1,11,11-trimethyl-8,10-dioxo-5-propan-2-yltricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbaldehyde
CID 11209648
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985
(4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol
CID 101274446
5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol
CID 75576695
[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate
CID 23252568
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786

Frequently Asked Questions

What is the IUPAC name of (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione?
The IUPAC name of (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione (CID 11244281) is (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione.
What is the SMILES notation for (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione?
The canonical SMILES for (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione is CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@]3(C)C(=O)OC(=C31)C2=O.
What is the InChIKey of (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione?
The InChIKey is AXGGCYIGMFOQQW-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H22O4/c1-10(2)11-8-12-13(9-14(11)21)19(3)6-5-7-20(4)17(19)16(15(12)22)24-18(20)23/h8-10,21H,5-7H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione?
(1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione has a molecular weight of 326.39 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione is sourced from PubChem (CID 11244281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).