(1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione

C22H28O6 — CID 155552448

IUPAC(1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@@H](C)[C@@H]5OCO[C@H]5[C@@H]([C@]43C)[C@@]2(C)C1=O
InChIInChI=1S/C22H28O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,8,10-12,15,17-19H,7,9H2,1-5H3/t10-,11-,12+,15-,17+,18-,19+,21-,22+/m1/s1
InChIKeyDPLGBCYOTLDEHS-UXMAUYPJSA-N
MW388.46 g/mol
LogP2.63
Rot. Bonds1

About (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione

(1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione (PubChem CID 155552448) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione
PubChem CID155552448
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@@H](C)[C@@H]5OCO[C@H]5[C@@H]([C@]43C)[C@@]2(C)C1=O
InChIInChI=1S/C22H28O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,8,10-12,15,17-19H,7,9H2,1-5H3/t10-,11-,12+,15-,17+,18-,19+,21-,22+/m1/s1
InChIKeyDPLGBCYOTLDEHS-UXMAUYPJSA-N
XLogP2.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione?
The IUPAC name of (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione (CID 155552448) is (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione.
What is the SMILES notation for (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione?
The canonical SMILES for (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione is COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@@H](C)[C@@H]5OCO[C@H]5[C@@H]([C@]43C)[C@@]2(C)C1=O.
What is the InChIKey of (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione?
The InChIKey is DPLGBCYOTLDEHS-UXMAUYPJSA-N. The full InChI is InChI=1S/C22H28O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,8,10-12,15,17-19H,7,9H2,1-5H3/t10-,11-,12+,15-,17+,18-,19+,21-,22+/m1/s1.
What are the key properties of (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione?
(1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione has a molecular weight of 388.46 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,12R,14S,15S,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-8,16-diene-10,18-dione is sourced from PubChem (CID 155552448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).