(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione

C19H24O8 — CID 154585521

IUPAC(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@H](C)O)C(=O)O3)[C@]1(C)[C@@H]2O
InChIInChI=1S/C19H24O8/c1-6(2)9-10-16(23)25-11(9)12(21)17(4)18(13-14(26-13)19(10,17)24)5-8(7(3)20)15(22)27-18/h7-14,20-21,24H,1,5H2,2-4H3/t7-,8-,9-,10+,11+,12+,13+,14-,17-,18+,19-/m0/s1
InChIKeyYZZUQHDYJXWFNG-VVEMGJRMSA-N
MW380.39 g/mol
LogP-0.70
Rot. Bonds2

About (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione

(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione (PubChem CID 154585521) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione.

Molecular Properties

Compound Name(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
PubChem CID154585521
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@H](C)O)C(=O)O3)[C@]1(C)[C@@H]2O
InChIInChI=1S/C19H24O8/c1-6(2)9-10-16(23)25-11(9)12(21)17(4)18(13-14(26-13)19(10,17)24)5-8(7(3)20)15(22)27-18/h7-14,20-21,24H,1,5H2,2-4H3/t7-,8-,9-,10+,11+,12+,13+,14-,17-,18+,19-/m0/s1
InChIKeyYZZUQHDYJXWFNG-VVEMGJRMSA-N
XLogP-0.70
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione with MolForge

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Related Compounds

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Austrobuxusin E
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
The IUPAC name of (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione (CID 154585521) is (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-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 (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
The canonical SMILES for (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione is C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@H](C)O)C(=O)O3)[C@]1(C)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
The InChIKey is YZZUQHDYJXWFNG-VVEMGJRMSA-N. The full InChI is InChI=1S/C19H24O8/c1-6(2)9-10-16(23)25-11(9)12(21)17(4)18(13-14(26-13)19(10,17)24)5-8(7(3)20)15(22)27-18/h7-14,20-21,24H,1,5H2,2-4H3/t7-,8-,9-,10+,11+,12+,13+,14-,17-,18+,19-/m0/s1.
What are the key properties of (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione has a molecular weight of 380.39 g/mol, XLogP of -0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione is sourced from PubChem (CID 154585521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).