(1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione

C21H22O7 — CID 10475228

IUPAC(1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione
SMILESCOC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1O
InChIInChI=1S/C21H22O7/c1-20-6-11(22)16-14(10(20)4-5-12(20)23)17(24)18-15-9(7-27-18)19(25)28-13(8-26-3)21(15,16)2/h7,10-11,13,22H,4-6,8H2,1-3H3/t10-,11+,13+,20-,21-/m0/s1
InChIKeySIROZWFVILRLGG-DZOAAFPKSA-N
MW386.40 g/mol
LogP1.97
Rot. Bonds2

About (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione

(1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione (PubChem CID 10475228) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione.

Molecular Properties

Compound Name(1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione
PubChem CID10475228
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione
SMILESCOC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1O
InChIInChI=1S/C21H22O7/c1-20-6-11(22)16-14(10(20)4-5-12(20)23)17(24)18-15-9(7-27-18)19(25)28-13(8-26-3)21(15,16)2/h7,10-11,13,22H,4-6,8H2,1-3H3/t10-,11+,13+,20-,21-/m0/s1
InChIKeySIROZWFVILRLGG-DZOAAFPKSA-N
XLogP1.97
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione?
The IUPAC name of (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione (CID 10475228) is (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione.
What is the SMILES notation for (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione?
The canonical SMILES for (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione is COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1O.
What is the InChIKey of (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione?
The InChIKey is SIROZWFVILRLGG-DZOAAFPKSA-N. The full InChI is InChI=1S/C21H22O7/c1-20-6-11(22)16-14(10(20)4-5-12(20)23)17(24)18-15-9(7-27-18)19(25)28-13(8-26-3)21(15,16)2/h7,10-11,13,22H,4-6,8H2,1-3H3/t10-,11+,13+,20-,21-/m0/s1.
What are the key properties of (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione?
(1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione has a molecular weight of 386.40 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,9R,18S)-3-hydroxy-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione is sourced from PubChem (CID 10475228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).