(1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione

C21H28O5 — CID 125416451

IUPAC(1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
SMILESC[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3C(C)(C)C=C(O)C(=O)[C@]3(C)[C@H]1C2
InChIInChI=1S/C21H28O5/c1-11-8-13(22)12-9-16-20(4,26-18(12)25-11)7-6-15-19(2,3)10-14(23)17(24)21(15,16)5/h10-11,15-16,23H,6-9H2,1-5H3/t11-,15-,16+,20-,21+/m1/s1
InChIKeyORKFUAJHKSRPFC-PQHSHHISSA-N
MW360.45 g/mol
LogP3.84
Rot. Bonds

About (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione

(1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione (PubChem CID 125416451) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione.

Molecular Properties

Compound Name(1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
PubChem CID125416451
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
SMILESC[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3C(C)(C)C=C(O)C(=O)[C@]3(C)[C@H]1C2
InChIInChI=1S/C21H28O5/c1-11-8-13(22)12-9-16-20(4,26-18(12)25-11)7-6-15-19(2,3)10-14(23)17(24)21(15,16)5/h10-11,15-16,23H,6-9H2,1-5H3/t11-,15-,16+,20-,21+/m1/s1
InChIKeyORKFUAJHKSRPFC-PQHSHHISSA-N
XLogP3.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione with MolForge

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Related Compounds

5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
CID 128964472
(1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione
CID 125416548
[(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate
CID 38353221
(1R,2R,7R,10R,14R)-7-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
CID 132529128
(1S,2R,5R,7S,10R,14R)-5,7-dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
CID 125416525
3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 123771473
(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione
CID 125041139
(3aR,6aR)-3,3,6a-trimethyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 101139038
(2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione
CID 162890487
(4aS,6aS,12bS)-10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one
CID 162944819
CID 100975621
CID 100975621
5-hydroxy-2,2,8-trimethyl-3,4,8,9-tetrahydropyrano[3,4-g]chromen-6-one
CID 11623082

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione?
The IUPAC name of (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione (CID 125416451) is (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione.
What is the SMILES notation for (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione?
The canonical SMILES for (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione is C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3C(C)(C)C=C(O)C(=O)[C@]3(C)[C@H]1C2.
What is the InChIKey of (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione?
The InChIKey is ORKFUAJHKSRPFC-PQHSHHISSA-N. The full InChI is InChI=1S/C21H28O5/c1-11-8-13(22)12-9-16-20(4,26-18(12)25-11)7-6-15-19(2,3)10-14(23)17(24)21(15,16)5/h10-11,15-16,23H,6-9H2,1-5H3/t11-,15-,16+,20-,21+/m1/s1.
What are the key properties of (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione?
(1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione has a molecular weight of 360.45 g/mol, XLogP of 3.84, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione is sourced from PubChem (CID 125416451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).