(1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione

C28H30O9 — CID 44559227

IUPAC(1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
SMILESCOc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc2c1OCO2
InChIInChI=1S/C28H30O9/c1-24(2)7-6-21(29)26(4)27(24,31)9-8-25(3)28(26,32)13-16-18(37-25)12-17(36-23(16)30)15-10-19(33-5)22-20(11-15)34-14-35-22/h6-7,10-12,31-32H,8-9,13-14H2,1-5H3/t25-,26+,27-,28-/m1/s1
InChIKeyLCJHAHVVYAVVPA-JUDWXZBOSA-N
MW510.54 g/mol
LogP3.17
Rot. Bonds2

About (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione

(1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione (PubChem CID 44559227) has the molecular formula C28H30O9 and a molecular weight of 510.54 g/mol. Its IUPAC name is (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione.

Molecular Properties

Compound Name(1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
PubChem CID44559227
Molecular FormulaC28H30O9
Molecular Weight510.54 g/mol
Exact Mass510.19
IUPAC Name(1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
SMILESCOc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc2c1OCO2
InChIInChI=1S/C28H30O9/c1-24(2)7-6-21(29)26(4)27(24,31)9-8-25(3)28(26,32)13-16-18(37-25)12-17(36-23(16)30)15-10-19(33-5)22-20(11-15)34-14-35-22/h6-7,10-12,31-32H,8-9,13-14H2,1-5H3/t25-,26+,27-,28-/m1/s1
InChIKeyLCJHAHVVYAVVPA-JUDWXZBOSA-N
XLogP3.17
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione?
The IUPAC name of (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione (CID 44559227) is (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione.
What is the SMILES notation for (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione?
The canonical SMILES for (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione is COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc2c1OCO2.
What is the InChIKey of (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione?
The InChIKey is LCJHAHVVYAVVPA-JUDWXZBOSA-N. The full InChI is InChI=1S/C28H30O9/c1-24(2)7-6-21(29)26(4)27(24,31)9-8-25(3)28(26,32)13-16-18(37-25)12-17(36-23(16)30)15-10-19(33-5)22-20(11-15)34-14-35-22/h6-7,10-12,31-32H,8-9,13-14H2,1-5H3/t25-,26+,27-,28-/m1/s1.
What are the key properties of (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione?
(1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione has a molecular weight of 510.54 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione is sourced from PubChem (CID 44559227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).