(3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione

C21H28O10 — CID 10071934

IUPAC(3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione
SMILESCO/C(CO)=C1\C[C@@]2(OC1=O)[C@H](O)[C@H]1OC(=O)C3=C1[C@@]2(C)[C@H](OC)[C@H](O)[C@@]3(O)C(C)C
InChIInChI=1S/C21H28O10/c1-8(2)21(27)12-11-13(30-18(12)26)14(23)20(19(11,3)16(29-5)15(21)24)6-9(17(25)31-20)10(7-22)28-4/h8,13-16,22-24,27H,6-7H2,1-5H3/b10-9+/t13-,14+,15-,16+,19-,20+,21+/m0/s1
InChIKeyXMAGTDSEMQPGBK-VIEKZOIDSA-N
MW440.45 g/mol
LogP-1.06
Rot. Bonds4

About (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione

(3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione (PubChem CID 10071934) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name(3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione
PubChem CID10071934
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name(3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione
SMILESCO/C(CO)=C1\C[C@@]2(OC1=O)[C@H](O)[C@H]1OC(=O)C3=C1[C@@]2(C)[C@H](OC)[C@H](O)[C@@]3(O)C(C)C
InChIInChI=1S/C21H28O10/c1-8(2)21(27)12-11-13(30-18(12)26)14(23)20(19(11,3)16(29-5)15(21)24)6-9(17(25)31-20)10(7-22)28-4/h8,13-16,22-24,27H,6-7H2,1-5H3/b10-9+/t13-,14+,15-,16+,19-,20+,21+/m0/s1
InChIKeyXMAGTDSEMQPGBK-VIEKZOIDSA-N
XLogP-1.06
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
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'}

Analyze (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione with MolForge

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Related Compounds

(3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione
CID 10070260
(4R,7R,8S,9R,11S)-8,11-dihydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 132553828
(4R,7R,8R,9S,11S)-8,11-dihydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 137634622
Flammulinolide B
CID 57404404
4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione
CID 163192651
Havellockate
CID 162882171
(5aS,6R,8aR,8bS)-4,6,8b-trimethyl-1,7,8,8b-tetrahydro-8a,5a-(epoxyethano)cyclopenta[b]furo[3,4-d]pyran-3,10(6H)-dione
CID 91758437
(5aR,8aR,8bS)-4,8b-dimethyl-1,7,8,8b-tetrahydro-8a,5a-(epoxyethano)cyclopenta[b]furo[3,4-d]pyran-3,10(6H)-dione with enantiomer
CID 91758442
(11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one
CID 155929433
8,8a-Dihydroxy-4,7,7-trimethyl-3,4,5,5a,6,8-hexahydrocyclopenta[g][2]benzofuran-1-one
CID 76524602
methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate
CID 162882172
(3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione
CID 10319465

Frequently Asked Questions

What is the IUPAC name of (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione?
The IUPAC name of (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione (CID 10071934) is (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione.
What is the SMILES notation for (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione?
The canonical SMILES for (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione is CO/C(CO)=C1\C[C@@]2(OC1=O)[C@H](O)[C@H]1OC(=O)C3=C1[C@@]2(C)[C@H](OC)[C@H](O)[C@@]3(O)C(C)C.
What is the InChIKey of (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione?
The InChIKey is XMAGTDSEMQPGBK-VIEKZOIDSA-N. The full InChI is InChI=1S/C21H28O10/c1-8(2)21(27)12-11-13(30-18(12)26)14(23)20(19(11,3)16(29-5)15(21)24)6-9(17(25)31-20)10(7-22)28-4/h8,13-16,22-24,27H,6-7H2,1-5H3/b10-9+/t13-,14+,15-,16+,19-,20+,21+/m0/s1.
What are the key properties of (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione?
(3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione has a molecular weight of 440.45 g/mol, XLogP of -1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione is sourced from PubChem (CID 10071934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).