(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

C21H30O6 — CID 125416525

IUPAC(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
SMILESC[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)CC(=O)[C@]3(C)[C@@H]1C2
InChIInChI=1S/C21H30O6/c1-11-8-13(22)12-9-14-19(4,27-17(12)26-11)6-7-21(25)18(2,3)15(23)10-16(24)20(14,21)5/h11,14-15,23,25H,6-10H2,1-5H3/t11-,14-,15-,19-,20+,21+/m1/s1
InChIKeyUITGVOXJDDHQNX-GZMFUDPNSA-N
MW378.47 g/mol
LogP2.26
Rot. Bonds

About (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

(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 (PubChem CID 125416525) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125416525
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(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
SMILESC[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)CC(=O)[C@]3(C)[C@@H]1C2
InChIInChI=1S/C21H30O6/c1-11-8-13(22)12-9-14-19(4,27-17(12)26-11)6-7-21(25)18(2,3)15(23)10-16(24)20(14,21)5/h11,14-15,23,25H,6-10H2,1-5H3/t11-,14-,15-,19-,20+,21+/m1/s1
InChIKeyUITGVOXJDDHQNX-GZMFUDPNSA-N
XLogP2.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
[(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
(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
(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
(1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one
CID 170989972
11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
CID 162815906
(1S,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione
CID 102194063
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008
3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
4,5,5,6,6-pentamethyloxan-2-one
CID 134335471

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)CC(=O)[C@]3(C)[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is UITGVOXJDDHQNX-GZMFUDPNSA-N. The full InChI is InChI=1S/C21H30O6/c1-11-8-13(22)12-9-14-19(4,27-17(12)26-11)6-7-21(25)18(2,3)15(23)10-16(24)20(14,21)5/h11,14-15,23,25H,6-10H2,1-5H3/t11-,14-,15-,19-,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.47 g/mol, XLogP of 2.26, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125416525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).