(3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione

C21H28O10 — CID 3004155

IUPAC(3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
SMILESCO/C(CO)=C1\CC2(OC1=O)C1OC1C1(O)C3C(=O)OC(C(OC)C21C)C3(O)C(C)C
InChIInChI=1S/C21H28O10/c1-8(2)20(25)11-17(24)30-14(20)12(28-5)18(3)19(13-15(29-13)21(11,18)26)6-9(16(23)31-19)10(7-22)27-4/h8,11-15,22,25-26H,6-7H2,1-5H3/b10-9+
InChIKeyOZKNMGZZFOYTHQ-MDZDMXLPSA-N
MW440.45 g/mol
LogP-0.96
Rot. Bonds4

About (3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione

(3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione (PubChem CID 3004155) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is (3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione.

Molecular Properties

Compound Name(3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
PubChem CID3004155
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name(3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
SMILESCO/C(CO)=C1\CC2(OC1=O)C1OC1C1(O)C3C(=O)OC(C(OC)C21C)C3(O)C(C)C
InChIInChI=1S/C21H28O10/c1-8(2)20(25)11-17(24)30-14(20)12(28-5)18(3)19(13-15(29-13)21(11,18)26)6-9(16(23)31-19)10(7-22)27-4/h8,11-15,22,25-26H,6-7H2,1-5H3/b10-9+
InChIKeyOZKNMGZZFOYTHQ-MDZDMXLPSA-N
XLogP-0.96
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
The IUPAC name of (3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione (CID 3004155) is (3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione.
What is the SMILES notation for (3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
The canonical SMILES for (3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione is CO/C(CO)=C1\CC2(OC1=O)C1OC1C1(O)C3C(=O)OC(C(OC)C21C)C3(O)C(C)C.
What is the InChIKey of (3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
The InChIKey is OZKNMGZZFOYTHQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H28O10/c1-8(2)20(25)11-17(24)30-14(20)12(28-5)18(3)19(13-15(29-13)21(11,18)26)6-9(16(23)31-19)10(7-22)27-4/h8,11-15,22,25-26H,6-7H2,1-5H3/b10-9+.
What are the key properties of (3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
(3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione has a molecular weight of 440.45 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3'E)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione is sourced from PubChem (CID 3004155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).