(1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone

C18H18O8 — CID 134953777

IUPAC(1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone
SMILESCOC1=C(C)[C@]2(CO)[C@H](C(=O)C1=O)[C@]1(O)C(=O)C(C)=C3COC[C@@]32C1=O
InChIInChI=1S/C18H18O8/c1-7-9-4-26-6-17(9)15(23)18(24,14(7)22)13-11(21)10(20)12(25-3)8(2)16(13,17)5-19/h13,19,24H,4-6H2,1-3H3/t13-,16+,17-,18-/m0/s1
InChIKeyCVHDSCKTZUKXAD-NBMRYCAZSA-N
MW362.33 g/mol
LogP-1.12
Rot. Bonds2

About (1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone

(1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone (PubChem CID 134953777) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is (1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone.

Molecular Properties

Compound Name(1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone
PubChem CID134953777
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name(1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone
SMILESCOC1=C(C)[C@]2(CO)[C@H](C(=O)C1=O)[C@]1(O)C(=O)C(C)=C3COC[C@@]32C1=O
InChIInChI=1S/C18H18O8/c1-7-9-4-26-6-17(9)15(23)18(24,14(7)22)13-11(21)10(20)12(25-3)8(2)16(13,17)5-19/h13,19,24H,4-6H2,1-3H3/t13-,16+,17-,18-/m0/s1
InChIKeyCVHDSCKTZUKXAD-NBMRYCAZSA-N
XLogP-1.12
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone?
The IUPAC name of (1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone (CID 134953777) is (1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone.
What is the SMILES notation for (1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone?
The canonical SMILES for (1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone is COC1=C(C)[C@]2(CO)[C@H](C(=O)C1=O)[C@]1(O)C(=O)C(C)=C3COC[C@@]32C1=O.
What is the InChIKey of (1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone?
The InChIKey is CVHDSCKTZUKXAD-NBMRYCAZSA-N. The full InChI is InChI=1S/C18H18O8/c1-7-9-4-26-6-17(9)15(23)18(24,14(7)22)13-11(21)10(20)12(25-3)8(2)16(13,17)5-19/h13,19,24H,4-6H2,1-3H3/t13-,16+,17-,18-/m0/s1.
What are the key properties of (1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone?
(1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone has a molecular weight of 362.33 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,8S)-8-hydroxy-2-(hydroxymethyl)-4-methoxy-3,10-dimethyl-13-oxatetracyclo[6.6.1.01,11.02,7]pentadeca-3,10-diene-5,6,9,15-tetrone is sourced from PubChem (CID 134953777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).