(1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione

C21H32O7 — CID 165365484

IUPAC(1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione
SMILESCO[C@@H]1C[C@H]2C[C@@H](C)C(=O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]2O1
InChIInChI=1S/C21H32O7/c1-13-10-15-11-19(25-3)28-20(15)21(26-4)17(23)12-18(24)27-14(2)8-6-5-7-9-16(13)22/h5-7,9,13-15,17,19-21,23H,8,10-12H2,1-4H3/b6-5+,9-7-/t13-,14-,15-,17-,19+,20+,21+/m1/s1
InChIKeyYPABMQWZXCVWTI-XKDSJCFMSA-N
MW396.48 g/mol
LogP2.17
Rot. Bonds2

About (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione

(1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione (PubChem CID 165365484) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione.

Molecular Properties

Compound Name(1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione
PubChem CID165365484
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione
SMILESCO[C@@H]1C[C@H]2C[C@@H](C)C(=O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]2O1
InChIInChI=1S/C21H32O7/c1-13-10-15-11-19(25-3)28-20(15)21(26-4)17(23)12-18(24)27-14(2)8-6-5-7-9-16(13)22/h5-7,9,13-15,17,19-21,23H,8,10-12H2,1-4H3/b6-5+,9-7-/t13-,14-,15-,17-,19+,20+,21+/m1/s1
InChIKeyYPABMQWZXCVWTI-XKDSJCFMSA-N
XLogP2.17
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione?
The IUPAC name of (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione (CID 165365484) is (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione.
What is the SMILES notation for (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione?
The canonical SMILES for (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione is CO[C@@H]1C[C@H]2C[C@@H](C)C(=O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]2O1.
What is the InChIKey of (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione?
The InChIKey is YPABMQWZXCVWTI-XKDSJCFMSA-N. The full InChI is InChI=1S/C21H32O7/c1-13-10-15-11-19(25-3)28-20(15)21(26-4)17(23)12-18(24)27-14(2)8-6-5-7-9-16(13)22/h5-7,9,13-15,17,19-21,23H,8,10-12H2,1-4H3/b6-5+,9-7-/t13-,14-,15-,17-,19+,20+,21+/m1/s1.
What are the key properties of (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione?
(1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione has a molecular weight of 396.48 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7R,9E,11Z,14R,16R,18S)-3-hydroxy-2,18-dimethoxy-7,14-dimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione is sourced from PubChem (CID 165365484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).