(1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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

C20H28O8 — CID 162898078

IUPAC(1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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@@H]1[C@H]2OC(=O)[C@H]([C@@H]2C(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@@H](C)O)C(=O)O3)[C@]12C
InChIInChI=1S/C20H28O8/c1-7(2)10-11-17(23)26-12(10)13(25-5)18(4)19(14-15(27-14)20(11,18)24)6-9(8(3)21)16(22)28-19/h7-15,21,24H,6H2,1-5H3/t8-,9+,10+,11+,12+,13-,14-,15+,18+,19-,20+/m1/s1
InChIKeyZZBIHAVENDMJFR-PMGUPJJYSA-N
MW396.44 g/mol
LogP0.03
Rot. Bonds3

About (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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

(1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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 162898078) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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(1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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 CID162898078
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name(1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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@@H]1[C@H]2OC(=O)[C@H]([C@@H]2C(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@@H](C)O)C(=O)O3)[C@]12C
InChIInChI=1S/C20H28O8/c1-7(2)10-11-17(23)26-12(10)13(25-5)18(4)19(14-15(27-14)20(11,18)24)6-9(8(3)21)16(22)28-19/h7-15,21,24H,6H2,1-5H3/t8-,9+,10+,11+,12+,13-,14-,15+,18+,19-,20+/m1/s1
InChIKeyZZBIHAVENDMJFR-PMGUPJJYSA-N
XLogP0.03
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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 with MolForge

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Related Compounds

1-(2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl)ethyl tetradecanoate
CID 163126339
1-(2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl)ethyl hexadecanoate
CID 163155666
[(2R,6R,7R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] acetate
CID 129317023
(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-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 154585488
(1S,2R,3S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
CID 162976968
(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
(3R,5S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155929809
(3R,5S,8S,9R,12S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 88590523
(1R,3R,5S,8S,9S,12R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 171378857
(1R,3S,5R,8R,9R,12S,13S,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 50897672
7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
CID 5316531
(1R,3S,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 5360689

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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 (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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 162898078) is (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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 (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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 (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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@@H]1[C@H]2OC(=O)[C@H]([C@@H]2C(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@@H](C)O)C(=O)O3)[C@]12C.
What is the InChIKey of (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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 ZZBIHAVENDMJFR-PMGUPJJYSA-N. The full InChI is InChI=1S/C20H28O8/c1-7(2)10-11-17(23)26-12(10)13(25-5)18(4)19(14-15(27-14)20(11,18)24)6-9(8(3)21)16(22)28-19/h7-15,21,24H,6H2,1-5H3/t8-,9+,10+,11+,12+,13-,14-,15+,18+,19-,20+/m1/s1.
What are the key properties of (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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?
(1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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 396.44 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-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 162898078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).