(1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

C22H28O10 — CID 10599721

IUPAC(1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1(OC)C(=O)[C@H]2C=C(C3OCCO3)[C@@H]1[C@@H]1C(OC)(OC)C(=O)C=C[C@]21C1OCCO1
InChIInChI=1S/C22H28O10/c1-25-21(26-2)14(23)5-6-20(19-31-9-10-32-19)13-11-12(18-29-7-8-30-18)15(16(20)21)22(27-3,28-4)17(13)24/h5-6,11,13,15-16,18-19H,7-10H2,1-4H3/t13-,15-,16+,20+/m1/s1
InChIKeyZFMKGFWWLRFBOK-NEVJAFOQSA-N
MW452.46 g/mol
LogP0.21
Rot. Bonds6

About (1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

(1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 10599721) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is (1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID10599721
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name(1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1(OC)C(=O)[C@H]2C=C(C3OCCO3)[C@@H]1[C@@H]1C(OC)(OC)C(=O)C=C[C@]21C1OCCO1
InChIInChI=1S/C22H28O10/c1-25-21(26-2)14(23)5-6-20(19-31-9-10-32-19)13-11-12(18-29-7-8-30-18)15(16(20)21)22(27-3,28-4)17(13)24/h5-6,11,13,15-16,18-19H,7-10H2,1-4H3/t13-,15-,16+,20+/m1/s1
InChIKeyZFMKGFWWLRFBOK-NEVJAFOQSA-N
XLogP0.21
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 10599721) is (1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is COC1(OC)C(=O)[C@H]2C=C(C3OCCO3)[C@@H]1[C@@H]1C(OC)(OC)C(=O)C=C[C@]21C1OCCO1.
What is the InChIKey of (1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is ZFMKGFWWLRFBOK-NEVJAFOQSA-N. The full InChI is InChI=1S/C22H28O10/c1-25-21(26-2)14(23)5-6-20(19-31-9-10-32-19)13-11-12(18-29-7-8-30-18)15(16(20)21)22(27-3,28-4)17(13)24/h5-6,11,13,15-16,18-19H,7-10H2,1-4H3/t13-,15-,16+,20+/m1/s1.
What are the key properties of (1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 452.46 g/mol, XLogP of 0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 10599721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).